Molecule ID: 3324

IUPAC Name: [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate

Description: The molecule is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of 2-aminopurines and an acetate ester.

SMILES: CC(=O)OCC(CCn1cnc2c[nH]c(=N)nc21)COC(C)=O

SELFIES: [C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=C][NH1][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 0.0