Molecule ID: 136374402

IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [(2R,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a mismatched double-stranded RNA with one strand being a polymer of inosinic acid, the other a polymer of cytidylic acid. It has a role as an immunological adjuvant. It contains a poly(inosinic acid) and a poly(cytidylic acid).

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1.O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C30H35N12O22P3.C27H38N9O22P3/c43-16-10(60-28(17(16)44)40-7-37-13-22(40)31-4-34-25(13)47)1-58-66(53,54)64-21-12(62-30(19(21)46)42-9-39-15-24(42)33-6-36-27(15)49)3-59-67(55,56)63-20-11(2-57-65(50,51)52)61-29(18(20)45)41-8-38-14-23(41)32-5-35-26(14)48;28-13-1-4-34(25(41)31-13)22-17(38)16(37)10(54-22)7-52-60(47,48)58-21-12(56-24(19(21)40)36-6-3-15(30)33-27(36)43)9-53-61(49,50)57-20-11(8-51-59(44,45)46)55-23(18(20)39)35-5-2-14(29)32-26(35)42/h4-12,16-21,28-30,43-46H,1-3H2,(H,53,54)(H,55,56)(H,31,34,47)(H,32,35,48)(H,33,36,49)(H2,50,51,52);1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-;10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m11/s1

Molecular Properties:
- Polar Surface Area: 928.0 Ų
- LogP: nan