Molecule ID: 71768098

IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid).

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](COP(=O)(O)O)O1

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

InChI: InChI=1S/C30H38N15O16P3.2C30H41N6O22P3/c31-25-22-28(37-7-34-25)43(10-40-22)19-1-13(46)16(57-19)4-55-63(50,51)61-15-3-21(45-12-42-24-27(33)36-9-39-30(24)45)59-18(15)6-56-64(52,53)60-14-2-20(58-17(14)5-54-62(47,48)49)44-11-41-23-26(32)35-8-38-29(23)44;2*1-13-7-34(28(41)31-25(13)38)22-4-16(37)19(54-22)10-52-60(47,48)58-18-6-24(36-9-15(3)27(40)33-30(36)43)56-21(18)12-53-61(49,50)57-17-5-23(55-20(17)11-51-59(44,45)46)35-8-14(2)26(39)32-29(35)42/h7-21,46H,1-6H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,47,48,49);2*7-9,16-24,37H,4-6,10-12H2,1-3H3,(H,47,48)(H,49,50)(H,31,38,41)(H,32,39,42)(H,33,40,43)(H2,44,45,46)/t13-,14-,15-,16+,17+,18+,19+,20+,21+;2*16-,17-,18-,19+,20+,21+,22+,23+,24+/m000/s1

Molecular Properties:
- Polar Surface Area: 1180.0 Ų
- LogP: nan