Molecule ID: 91865187

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

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

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

InChI: InChI=1S/C203H257N79O105P20S20/c1-78-40-269(200(303)258-175(78)285)138-27-90(113(357-138)54-336-404(323,424)385-100-37-149(280-75-234-159-172(280)248-190(218)255-183(159)293)367-123(100)64-346-407(326,427)387-102-39-151(282-77-236-161-174(282)250-192(220)257-185(161)295)366-122(102)63-345-405(324,425)382-96-33-144(275-70-229-154-164(213)223-67-226-167(154)275)361-117(96)58-340-406(325,426)386-101-38-150(281-76-235-160-173(281)249-191(219)256-184(160)294)364-120(101)61-343-394(313,414)372-87-24-135(266-16-9-128(208)241-197(266)300)351-107(87)48-329-390(309,410)369-84-21-132(263-13-6-125(205)238-194(263)297)349-105(84)46-328-389(308,409)368-83-20-145(347-103(83)44-283)276-71-230-155-168(276)244-186(214)251-179(155)289)375-396(315,416)331-49-108-85(22-133(352-108)264-14-7-126(206)239-195(264)298)370-391(310,411)330-47-106-86(23-134(350-106)265-15-8-127(207)240-196(265)299)371-392(311,412)338-56-115-95(32-143(359-115)274-69-228-153-163(212)222-66-225-166(153)274)381-401(320,421)334-52-111-93(30-141(355-111)272-43-81(4)178(288)261-203(272)306)378-399(318,419)344-62-121-99(36-148(365-121)279-74-233-158-171(279)247-189(217)254-182(158)292)384-403(322,423)335-53-112-91(28-139(356-112)270-41-79(2)176(286)259-201(270)304)376-397(316,417)332-50-109-88(25-136(353-109)267-17-10-129(209)242-198(267)301)373-395(314,415)342-60-119-98(35-147(363-119)278-73-232-157-170(278)246-188(216)253-181(157)291)383-402(321,422)337-55-114-92(29-140(358-114)271-42-80(3)177(287)260-202(271)305)377-398(317,418)339-57-116-94(31-142(360-116)273-68-227-152-162(211)221-65-224-165(152)273)380-400(319,420)333-51-110-89(26-137(354-110)268-18-11-130(210)243-199(268)302)374-393(312,413)341-59-118-97(34-146(362-118)277-72-231-156-169(277)245-187(215)252-180(156)290)379-388(307,408)327-45-104-82(284)19-131(348-104)262-12-5-124(204)237-193(262)296/h5-18,40-43,65-77,82-123,131-151,283-284H,19-39,44-64H2,1-4H3,(H,307,408)(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)(H2,204,237,296)(H2,205,238,297)(H2,206,239,298)(H2,207,240,299)(H2,208,241,300)(H2,209,242,301)(H2,210,243,302)(H2,211,221,224)(H2,212,222,225)(H2,213,223,226)(H,258,285,303)(H,259,286,304)(H,260,287,305)(H,261,288,306)(H3,214,244,251,289)(H3,215,245,252,290)(H3,216,246,253,291)(H3,217,247,254,292)(H3,218,248,255,293)(H3,219,249,256,294)(H3,220,250,257,295)/t82-,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+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,388?,389?,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?/m0/s1

Molecular Properties:
- Polar Surface Area: 3030.0 Ų
- LogP: -10.3