Molecule ID: 49866746

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

Description: The molecule is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a 2'-deoxycytosine 5'-monophosphate.

SMILES: N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1I

SELFIES: [N][=C][N][=C][Branch1][C][O][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][O][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][I]

InChI: InChI=1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -2.4