Metabolite 6-oxo-famciclovir
- Name
- 6-oxo-famciclovir
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- TK92L3A65X
- CAS number
- Not Available
- Weight
- Average: 337.3312
Monoisotopic: 337.138618743 - Chemical Formula
- C14H19N5O5
- InChI Key
- KQURMIWGELPUHQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)
- IUPAC Name
- 2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)butyl acetate
- SMILES
- CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O
- Reactions
- Famciclovir 6-oxo-famciclovir
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.4345564 predictedDarkChem Lite v0.1.0 [M-H]- 162.90106 predictedDeepCCS 1.0 (2019) [M+H]+ 196.8771564 predictedDarkChem Lite v0.1.0 [M+H]+ 165.25905 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.2528564 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.3522 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061100
- ChemSpider
- 9899327
- ChEBI
- 196591
- ChEMBL
- CHEMBL45956
- ZINC
- ZINC000029415842
- Predicted Properties
Property Value Source Water Solubility 0.812 mg/mL ALOGPS logP -0.07 ALOGPS logP -2.1 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) -5.7 Chemaxon pKa (Strongest Basic) 20.41 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 138.89 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 93.91 m3·mol-1 Chemaxon Polarizability 33.27 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon