Molecule ID: 217

IUPAC Name: (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

Description: The molecule is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-).

SMILES: Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1

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

InChI: InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -2.8