Molecule ID: 21145066

IUPAC Name: [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.

SMILES: N=c1nc([O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)cc1CO

SELFIES: [N][=C][N][=C][Branch1][C][O-1][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][O]

InChI: InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: -3.9