Molecule ID: 86289088

IUPAC Name: (2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioate

Description: The molecule is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.

SMILES: Nc1c(C([O-])=N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 275.0 Ų
- LogP: -3.2