Molecule ID: 60172

IUPAC Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid

Description: The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).

SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(O)O

SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -2.0