Valtorcitabine dihydrochlorideProduct ingredient for Valtorcitabine
- Name
- Valtorcitabine dihydrochloride
- Drug Entry
- Valtorcitabine
- Accession Number
- DBSALT002862
- Structure
Structure for Valtorcitabine dihydrochloride (DBSALT002862)
- Synonyms
- Valtorcitabine dihydrochloride / Valtorcitabine HCl
- External IDs
- NM-147
- UNII
- 5816OWJ81W
- CAS Number
- 359689-54-6
- Weight
- Average: 399.27
Monoisotopic: 398.1123753 - Chemical Formula
- C14H24Cl2N4O5
- InChI Key
- KDDUQKQRHQCADM-KRTNAVHJSA-N
- InChI
- InChI=1S/C14H22N4O5.2ClH/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21;;/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21);2*1H/t8-,9+,11+,12+;;/m1../s1
- IUPAC Name
- (2S,3R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate dihydrochloride
- SMILES
- Cl.Cl.CC(C)[C@H](N)C(=O)O[C@@H]1C[C@H](O[C@H]1CO)N1C=CC(N)=NC1=O
- External Links
- ChemSpider
- 28527701
- ChEMBL
- CHEMBL2107810
- Predicted Properties
Property Value Source Water Solubility 6.19 mg/mL ALOGPS logP -1 ALOGPS logP -0.92 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 14.59 Chemaxon pKa (Strongest Basic) 7.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 140.47 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.03 m3·mol-1 Chemaxon Polarizability 33.22 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