Molecule ID: 440649

IUPAC Name: 4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid

Description: The molecule is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.

SMILES: Cc1ncc(C[n+]2c(C(O)CCC(=O)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1

SELFIES: [C][C][=N][C][=C][Branch2][Ring2][=C][C][N+1][=C][Branch1][N][C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][S]

InChI: InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1

Molecular Properties:
- Polar Surface Area: 255.0 Ų
- LogP: -2.1