Molecule ID: 129626627

IUPAC Name: 5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxycarbonyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cc(C(=O)[O-])c[n+]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2)[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][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]

InChI: InChI=1S/C22H26N6O17P2/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(44-20)5-42-47(39,40)45-22(35)9-1-8(21(33)34)2-27(3-9)19-15(31)13(29)10(43-19)4-41-46(36,37)38/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,33,34,36,37,38,39,40)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 361.0 Ų
- LogP: -5.6