Metabolite 5-aza-2'-deoxycytidine-triphosphate
- Name
- 5-aza-2'-deoxycytidine-triphosphate
- Description
- Not Available
- Structure
Structure for 5-aza-2'-deoxycytidine-triphosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 465.122
Monoisotopic: 464.963018196 - Chemical Formula
- C8H12N4O13P3
- InChI Key
- GCYYBBDIYHRTCW-KVQBGUIXSA-K
- InChI
- InChI=1S/C8H15N4O13P3/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(23-6)2-22-27(18,19)25-28(20,21)24-26(15,16)17/h3-6,13H,1-2H2,(H,18,19)(H,20,21)(H2,9,11,14)(H2,15,16,17)/p-3/t4-,5+,6+/m0/s1
- IUPAC Name
- ({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
- SMILES
- NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.89282 predictedDeepCCS 1.0 (2019) [M+H]+ 180.28792 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.1594 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 21.6 mg/mL ALOGPS logP -1 ALOGPS logP -3.4 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 0.87 Chemaxon pKa (Strongest Basic) 2.02 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 268.82 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.94 m3·mol-1 Chemaxon Polarizability 34 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