Metabolite Lamivudine-triphosphate
- Name
- Lamivudine-triphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 469.196
Monoisotopic: 468.951103153 - Chemical Formula
- C8H14N3O12P3S
- InChI Key
- YLEQMGZZMCJKCN-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)
- IUPAC Name
- ({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=NC(=O)N(C=C1)C1CSC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
- Reactions
- Lamivudine Lamivudine-triphosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.0981547 predictedDarkChem Lite v0.1.0 [M-H]- 160.3416 predictedDeepCCS 1.0 (2019) [M+H]+ 198.2438547 predictedDarkChem Lite v0.1.0 [M+H]+ 164.12138 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.3639547 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.93248 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060640
- ChemSpider
- 35031764
- ChEBI
- 180714
- Predicted Properties
Property Value Source Water Solubility 12.6 mg/mL ALOGPS logP -0.16 ALOGPS logP -2.2 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 4.43 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 227.74 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 87.78 m3·mol-1 Chemaxon Polarizability 35.09 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon