Molecule ID: 91865188

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

Description: The molecule is a phosphorothioate oligonucleotide consisting of five deoxyguanosine, three deoxycytidine, four deoxyadenosine and nine thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence T-G-T-G-G-G-T-T-A-A-G-A-C-T-T-T-T-T-A-C-C. 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(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](n4cnc5c(O)nc(=N)[nH]c54)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](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](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)(=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](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](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](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O

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

InChI: InChI=1S/C207H262N72O109P20S20/c1-80-37-262(199(299)250-177(80)282)137-17-90(110(46-280)348-137)369-390(309,410)329-62-126-105(32-150(364-126)275-75-232-159-172(275)240-191(215)245-186(159)291)384-402(321,422)338-57-121-100(27-145(359-121)270-45-88(9)185(290)258-207(270)307)379-399(318,419)344-63-127-107(34-152(365-127)277-77-234-161-174(277)242-193(217)247-188(161)293)387-407(326,427)347-66-130-109(36-154(368-130)279-79-236-163-176(279)244-195(219)249-190(163)295)388-408(327,428)346-65-129-106(33-151(367-129)276-76-233-160-173(276)241-192(216)246-187(160)292)385-403(322,423)339-56-120-97(24-142(358-120)267-42-85(6)182(287)255-204(267)304)376-396(315,416)337-55-119-99(26-144(357-119)269-44-87(8)184(289)257-206(269)306)378-398(317,418)341-59-123-103(30-148(361-123)273-73-230-157-166(213)222-69-226-170(157)273)382-404(323,424)342-60-124-104(31-149(362-124)274-74-231-158-167(214)223-70-227-171(158)274)383-405(324,425)345-64-128-108(35-153(366-128)278-78-235-162-175(278)243-194(218)248-189(162)294)386-406(325,426)343-61-125-102(29-147(363-125)272-72-229-156-165(212)221-68-225-169(156)272)381-401(320,421)331-49-113-92(19-136(351-113)261-15-12-133(210)239-198(261)298)371-391(310,411)332-50-114-93(20-138(352-114)263-38-81(2)178(283)251-200(263)300)372-392(311,412)333-51-115-94(21-139(353-115)264-39-82(3)179(284)252-201(264)301)373-393(312,413)334-52-116-95(22-140(354-116)265-40-83(4)180(285)253-202(265)302)374-394(313,414)335-53-117-96(23-141(355-117)266-41-84(5)181(286)254-203(266)303)375-395(314,415)336-54-118-98(25-143(356-118)268-43-86(7)183(288)256-205(268)305)377-397(316,417)340-58-122-101(28-146(360-122)271-71-228-155-164(211)220-67-224-168(155)271)380-400(319,420)330-48-112-91(18-135(350-112)260-14-11-132(209)238-197(260)297)370-389(308,409)328-47-111-89(281)16-134(349-111)259-13-10-131(208)237-196(259)296/h10-15,37-45,67-79,89-130,134-154,280-281H,16-36,46-66H2,1-9H3,(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(H,313,414)(H,314,415)(H,315,416)(H,316,417)(H,317,418)(H,318,419)(H,319,420)(H,320,421)(H,321,422)(H,322,423)(H,323,424)(H,324,425)(H,325,426)(H,326,427)(H,327,428)(H2,208,237,296)(H2,209,238,297)(H2,210,239,298)(H2,211,220,224)(H2,212,221,225)(H2,213,222,226)(H2,214,223,227)(H,250,282,299)(H,251,283,300)(H,252,284,301)(H,253,285,302)(H,254,286,303)(H,255,287,304)(H,256,288,305)(H,257,289,306)(H,258,290,307)(H3,215,240,245,291)(H3,216,241,246,292)(H3,217,242,247,293)(H3,218,243,248,294)(H3,219,244,249,295)/t89-,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+,127+,128+,129+,130+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,389?,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?/m0/s1

Molecular Properties:
- Polar Surface Area: 2940.0 Ų
- LogP: -5.9