Molecule ID: 135398600

IUPAC Name: [(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It is a tautomer of a 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).

SMILES: N=c1nc([O-])c(N)c(N[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][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][NH1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -4.9