Molecule ID: 91866112

IUPAC Name: 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Description: The molecule is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, four deoxycytidine, five deoxyadenosine and six thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-A-G-T-C-T-A-T-T-A-C-T-G-T-G-C-G-A-G-A. It has a role as an antigen and an antisense oligonucleotide.

SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(O)(O)=S)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)O2)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch3][Ring2][#C][O][C@H1][C][C@H1][Branch3][Ring1][P][Branch2][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][Branch1][C][O][Branch1][C][O][=S][C@@H1][Branch2][#C][Ring2][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][O][C@@H1][Ring1][=C][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][P][Branch1][C][O][=Branch1][C][=S][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][O][Ring3][Ring1][N][=Branch2][C][=Branch1][C][=O][N][=C][Ring3][Ring1][N][S][O]

InChI: InChI=1S/C206H260N79O107P21S21/c1-79-36-269(201(303)259-179(79)287)135-21-91(116(360-135)52-340-410(327,431)391-104-34-150(284-77-241-161-177(284)251-195(220)257-189(161)297)371-126(104)62-350-412(329,433)386-99-29-144(278-71-235-155-166(214)225-66-230-171(155)278)363-118(99)54-342-398(315,419)376-87-17-131(265-11-7-127(207)243-197(265)299)352-108(87)44-332-394(311,415)373-85-15-146(351-106(85)42-286)280-73-237-157-173(280)247-191(216)253-185(157)293)378-400(317,421)333-45-109-88(18-132(353-109)266-12-8-128(208)244-198(266)300)374-396(313,417)336-48-112-93(23-137(356-112)271-38-81(3)181(289)261-203(271)305)380-402(319,423)344-56-120-98(28-143(365-120)277-70-234-154-165(213)224-65-229-170(154)277)385-408(325,429)339-51-115-92(22-136(359-115)270-37-80(2)180(288)260-202(270)304)379-401(318,422)338-50-114-95(25-139(358-114)273-40-83(5)183(291)263-205(273)307)381-403(320,424)343-55-119-97(27-142(364-119)276-69-233-153-164(212)223-64-228-169(153)276)384-406(323,427)334-46-110-89(19-133(354-110)267-13-9-129(209)245-199(267)301)375-397(314,418)337-49-113-94(24-138(357-113)272-39-82(4)182(290)262-204(272)306)382-404(321,425)348-60-124-103(33-149(369-124)283-76-240-160-176(283)250-194(219)256-188(160)296)390-409(326,430)341-53-117-96(26-140(361-117)274-41-84(6)184(292)264-206(274)308)383-405(322,426)347-59-123-102(32-148(368-123)282-75-239-159-175(282)249-193(218)255-187(159)295)389-407(324,428)335-47-111-90(20-134(355-111)268-14-10-130(210)246-200(268)302)377-399(316,420)346-58-122-105(35-151(367-122)285-78-242-162-178(285)252-196(221)258-190(162)298)392-413(330,434)345-57-121-100(30-145(366-121)279-72-236-156-167(215)226-67-231-172(156)279)387-411(328,432)349-61-125-101(31-147(370-125)281-74-238-158-174(281)248-192(217)254-186(158)294)388-395(312,416)331-43-107-86(372-393(309,310)414)16-141(362-107)275-68-232-152-163(211)222-63-227-168(152)275/h7-14,36-41,63-78,85-126,131-151,286H,15-35,42-62H2,1-6H3,(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H,322,426)(H,323,427)(H,324,428)(H,325,429)(H,326,430)(H,327,431)(H,328,432)(H,329,433)(H,330,434)(H2,207,243,299)(H2,208,244,300)(H2,209,245,301)(H2,210,246,302)(H2,211,222,227)(H2,212,223,228)(H2,213,224,229)(H2,214,225,230)(H2,215,226,231)(H,259,287,303)(H,260,288,304)(H,261,289,305)(H,262,290,306)(H,263,291,307)(H,264,292,308)(H2,309,310,414)(H3,216,247,253,293)(H3,217,248,254,294)(H3,218,249,255,295)(H3,219,250,256,296)(H3,220,251,257,297)(H3,221,252,258,298)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?,409?,410?,411?,412?,413?/m0/s1

Molecular Properties:
- Polar Surface Area: 3070.0 Ų
- LogP: -6.8