Metabolite 2-chloro-2'-deoxyadenosine-5'-triphosphate
- Name
- 2-chloro-2'-deoxyadenosine-5'-triphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- DCX7XZ96Y2
- CAS number
- Not Available
- Weight
- Average: 525.627
Monoisotopic: 524.961858212 - Chemical Formula
- C10H15ClN5O12P3
- InChI Key
- PZCJNHCKXRBBNN-KVQBGUIXSA-N
- InChI
- InChI=1S/C10H15ClN5O12P3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4-,5+,6+/m0/s1
- IUPAC Name
- ({[({[(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC(Cl)=N1
- Reactions
- Cladribine 2-chloro-2'-deoxyadenosine-5'-triphosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.1535983 predictedDarkChem Lite v0.1.0 [M-H]- 170.80084 predictedDeepCCS 1.0 (2019) [M+H]+ 220.0174983 predictedDarkChem Lite v0.1.0 [M+H]+ 173.89973 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.6765983 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.21638 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060713
- ChemSpider
- 398887
- ChEBI
- 172731
- ChEMBL
- CHEMBL4594368
- Predicted Properties
Property Value Source Water Solubility 3.46 mg/mL ALOGPS logP -0.01 ALOGPS logP -2.8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.88 Chemaxon pKa (Strongest Basic) 2.07 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 258.9 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 99.8 m3·mol-1 Chemaxon Polarizability 40.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon