Molecule ID: 135413535

IUPAC Name: [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate

Description: The molecule is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.

SMILES: CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21

SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]

InChI: InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: -1.5