Molecule ID: 129626759

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is a conjugate base of a pApA.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 349.0 Ų
- LogP: -6.3