Molecule ID: 136084725

IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate

Description: The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP.

SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O

SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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/C12H19N4O14P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(17)9(18)12(28-6)16-5-15-7-10(16)13-4-14-11(7)19/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,13,14,19)/t6-,8-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 258.0 Ų
- LogP: -4.2