Molecule ID: 91866114

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

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

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

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

InChI: InChI=1S/C174H222N66O91P18S18/c1-69-35-229(171(256)219-153(69)242)121-18-74(314-332(260,261)350)92(303-121)40-279-334(263,352)316-75-19-115(223-11-5-109(175)205-165(223)250)299-95(75)43-283-343(272,361)325-84-28-126(234-62-198-134-142(182)190-58-194-146(134)234)309-104(84)52-292-349(278,367)331-90-34-132(240-68-204-140-152(240)214-164(188)218-160(140)249)313-108(90)56-295-347(276,365)327-86-30-128(236-64-200-136-144(184)192-60-196-148(136)236)307-102(86)50-290-342(271,360)324-83-27-124(232-38-72(4)156(245)222-174(232)259)305-100(83)48-288-336(265,354)318-77-21-117(225-13-7-111(177)207-167(225)252)298-94(77)42-282-340(269,358)322-81-25-122(230-36-70(2)154(243)220-172(230)257)306-101(81)49-289-341(270,359)323-82-26-123(231-37-71(3)155(244)221-173(231)258)304-99(82)47-287-337(266,355)319-78-22-118(226-14-8-112(178)208-168(226)253)300-96(78)44-284-344(273,362)326-85-29-127(235-63-199-135-143(183)191-59-195-147(135)235)308-103(85)51-291-348(277,366)330-89-33-131(239-67-203-139-151(239)213-163(187)217-159(139)248)312-107(89)55-294-339(268,357)321-80-24-120(228-16-10-114(180)210-170(228)255)302-98(80)46-286-346(275,364)329-88-32-130(238-66-202-138-150(238)212-162(186)216-158(138)247)311-106(88)54-293-338(267,356)320-79-23-119(227-15-9-113(179)209-169(227)254)297-93(79)41-281-335(264,353)317-76-20-116(224-12-6-110(176)206-166(224)251)301-97(76)45-285-345(274,363)328-87-31-129(237-65-201-137-149(237)211-161(185)215-157(137)246)310-105(87)53-280-333(262,351)315-73-17-125(296-91(73)39-241)233-61-197-133-141(181)189-57-193-145(133)233/h5-16,35-38,57-68,73-108,115-132,241H,17-34,39-56H2,1-4H3,(H,262,351)(H,263,352)(H,264,353)(H,265,354)(H,266,355)(H,267,356)(H,268,357)(H,269,358)(H,270,359)(H,271,360)(H,272,361)(H,273,362)(H,274,363)(H,275,364)(H,276,365)(H,277,366)(H,278,367)(H2,175,205,250)(H2,176,206,251)(H2,177,207,252)(H2,178,208,253)(H2,179,209,254)(H2,180,210,255)(H2,181,189,193)(H2,182,190,194)(H2,183,191,195)(H2,184,192,196)(H,219,242,256)(H,220,243,257)(H,221,244,258)(H,222,245,259)(H2,260,261,350)(H3,185,211,215,246)(H3,186,212,216,247)(H3,187,213,217,248)(H3,188,214,218,249)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,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+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,333?,334?,335?,336?,337?,338?,339?,340?,341?,342?,343?,344?,345?,346?,347?,348?,349?/m0/s1

Molecular Properties:
- Polar Surface Area: 2610.0 Ų
- LogP: -6.9