Molecule ID: 60825

IUPAC Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

Description: The molecule is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine.

SMILES: N=c1ccn([C@@H]2CS[C@H](CO)O2)c(O)n1

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

InChI: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -0.9