Molecule ID: 91866113

IUPAC Name: 1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-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)-3-[[(2R,3S,5R)-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)-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-dihydroxyphosphinothioyloxyoxolan-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]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, seven deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence C-G-G-C-T-C-C-A-T-G-T-A-C-A-G-C-A-T-G-C-G. 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](n4ccc(=N)nc4O)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(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](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(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](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](n4ccc(=N)nc4O)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](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)(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](n4cnc5c(O)nc(=N)[nH]c54)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](n4ccc(=N)nc4O)O[C@@H]3CO)O2)c(=O)nc1O

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

InChI: InChI=1S/C203H258N79O106P21S21/c1-79-40-269(200(301)258-177(79)284)139-27-91(112(354-139)52-335-393(310,414)372-87-23-135(265-15-8-128(207)242-196(265)297)352-110(87)50-333-403(320,424)386-102-38-151(281-77-237-161-175(281)250-191(219)256-185(161)292)367-124(102)64-346-409(326,430)388-99-35-148(278-74-234-158-172(278)247-188(216)253-182(158)289)363-120(99)60-328-390(307,411)369-83-19-132(347-104(83)44-283)262-12-5-125(204)239-193(262)294)376-397(314,418)330-47-107-86(22-134(349-107)264-14-7-127(206)241-195(264)296)371-392(309,413)329-46-106-88(24-136(348-106)266-16-9-129(208)243-197(266)298)373-394(311,415)339-56-116-96(32-144(359-116)274-70-230-154-164(212)222-66-226-168(154)274)381-405(322,426)337-54-114-94(30-142(356-114)272-43-82(4)180(287)261-203(272)304)379-400(317,421)344-62-122-103(39-152(365-122)282-78-238-162-176(282)251-192(220)257-186(162)293)387-407(324,428)338-55-115-92(28-140(357-115)270-41-80(2)178(285)259-201(270)302)377-398(315,419)342-59-119-95(31-143(362-119)273-69-229-153-163(211)221-65-225-167(153)273)380-401(318,422)331-48-109-89(25-137(351-109)267-17-10-130(209)244-198(267)299)374-396(313,417)341-58-118-98(34-146(361-118)276-72-232-156-166(214)224-68-228-170(156)276)383-408(325,429)345-63-123-101(37-150(366-123)280-76-236-160-174(280)249-190(218)255-184(160)291)385-404(321,425)334-51-111-90(26-138(353-111)268-18-11-131(210)245-199(268)300)375-395(312,416)340-57-117-97(33-145(360-117)275-71-231-155-165(213)223-67-227-169(155)275)382-406(323,427)336-53-113-93(29-141(355-113)271-42-81(3)179(286)260-202(271)303)378-399(316,420)343-61-121-100(36-149(364-121)279-75-235-159-173(279)248-189(217)254-183(159)290)384-402(319,423)332-49-108-85(21-133(350-108)263-13-6-126(205)240-194(263)295)370-391(308,412)327-45-105-84(368-389(305,306)410)20-147(358-105)277-73-233-157-171(277)246-187(215)252-181(157)288/h5-18,40-43,65-78,83-124,132-152,283H,19-39,44-64H2,1-4H3,(H,307,411)(H,308,412)(H,309,413)(H,310,414)(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)(H2,204,239,294)(H2,205,240,295)(H2,206,241,296)(H2,207,242,297)(H2,208,243,298)(H2,209,244,299)(H2,210,245,300)(H2,211,221,225)(H2,212,222,226)(H2,213,223,227)(H2,214,224,228)(H,258,284,301)(H,259,285,302)(H,260,286,303)(H,261,287,304)(H2,305,306,410)(H3,215,246,252,288)(H3,216,247,253,289)(H3,217,248,254,290)(H3,218,249,255,291)(H3,219,250,256,292)(H3,220,251,257,293)/t83-,84-,85-,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+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?,409?/m0/s1

Molecular Properties:
- Polar Surface Area: 3080.0 Ų
- LogP: -8.9