Molecule ID: 139036283

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

Description: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).

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

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

InChI: InChI=1S/C18H27N5O15P2/c1-2-9(24)37-14-8(36-18(28)13(14)27)4-34-40(31,32)38-39(29,30)33-3-7-11(25)12(26)17(35-7)23-6-22-10-15(19)20-5-21-16(10)23/h5-8,11-14,17-18,25-28H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,19,20,21)/p-2/t7-,8-,11-,12-,13-,14-,17-,18?/m1/s1

Molecular Properties:
- Polar Surface Area: 303.0 Ų
- LogP: -5.3