Molecule ID: 136242939

IUPAC Name: [(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate.

SMILES: CN(C)c1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O)c[n+]2C

SELFIES: [C][N][Branch1][C][C][C][=N][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=N+1][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p-1/t6-,8-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 176.0 Ų
- LogP: -3.8