Molecule ID: 135911928

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

Description: The molecule is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).

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

SELFIES: [N][=C][N][=C][Branch1][C][O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][NH1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -4.7