Molecule ID: 45266638

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

Description: The molecule is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil.

SMILES: Nc1c([O-])nc([O-])nc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

SELFIES: [N][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][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]

InChI: InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: -4.5