Molecule ID: 136093831

IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate.

SMILES: CN1CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2[nH]c(=N)nc([O-])c21

SELFIES: [C][N][C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][Ring2][Ring1][N]

InChI: InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/p-3/t4-,6-,7-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: -5.3