chempirical

Valacyclovir

C13H20N6O4CAS 124832-26-4324.34 g/mol

Open in Covalent MOL file
H2NOOONNOHNNHHN
EsterEtherPhenolPrimary amine

Properties

Molecular formula
C13H20N6O4
Molar mass
324.34 g/mol
Exact mass
324.1546 Da
logP
-0.55Crippen estimate
Polar surface area
152.1 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
124832-26-4
SMILES
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c21
InChIKey
HDOVUKNUBWVHOX-QMMMGPOBSA-N
InChI
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
  • L-Valine ester with 9-[(2-hydroxyethoxy)methyl]guanine
  • Valaciclovir
  • ValACV
  • 256U87
  • L-VACV
  • Valcivir
  • 2-[(2-Amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
  • 2-[(2-Amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate

Work with Valacyclovir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Valacyclovir hydrochloride124832-27-595 % similar Valganciclovir175865-60-872 % similar Valganciclovir hydrochloride175865-59-569 % similar N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester124832-31-164 % similar Acyclovir59277-89-358 % similar 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-851 % similar Ganciclovir82410-32-050 % similar Penciclovir39809-25-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook