Metabolite clofarabind-5'-monophosphate
- Name
- clofarabind-5'-monophosphate
- Description
- Not Available
- Structure
Structure for clofarabind-5'-monophosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 383.657
Monoisotopic: 383.019775565 - Chemical Formula
- C10H12ClFN5O6P
- InChI Key
- JEJRVFQHFJDNJN-CQOARYKOSA-N
- InChI
- InChI=1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1
- IUPAC Name
- {[(2S,3S,4S,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=C2N=CN([C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]3F)C2=NC(Cl)=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.5034432 predictedDarkChem Lite v0.1.0 [M-H]- 174.59772 predictedDeepCCS 1.0 (2019) [M+H]+ 178.3361432 predictedDarkChem Lite v0.1.0 [M+H]+ 176.99329 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.6169432 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.9058 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061069
- ChemSpider
- 30778619
- ChEBI
- 184469
- ZINC
- ZINC000095618849
- Predicted Properties
Property Value Source Water Solubility 2.68 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.6 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.18 Chemaxon pKa (Strongest Basic) 2.24 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 165.84 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.88 m3·mol-1 Chemaxon Polarizability 31.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon