Molecule ID: 70698388

IUPAC Name: 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonylamino]propanoyl benzoate

Description: The molecule is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COC(O)=NCCC(=O)OC(=O)c3ccccc3)O2)c(=O)nc1O

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

InChI: InChI=1S/C21H23N3O9/c1-12-10-24(20(29)23-18(12)27)16-9-14(25)15(32-16)11-31-21(30)22-8-7-17(26)33-19(28)13-5-3-2-4-6-13/h2-6,10,14-16,25H,7-9,11H2,1H3,(H,22,30)(H,23,27,29)/t14-,15+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: -0.1