Metabolite 5-aza-2'-deoxycytidine-diphosphate
- Name
- 5-aza-2'-deoxycytidine-diphosphate
- Description
- Not Available
- Structure
Structure for 5-aza-2'-deoxycytidine-diphosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 386.151
Monoisotopic: 386.003963758 - Chemical Formula
- C8H12N4O10P2
- InChI Key
- BGNHEPWMEXMRMA-KVQBGUIXSA-L
- InChI
- InChI=1S/C8H14N4O10P2/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(21-6)2-20-24(18,19)22-23(15,16)17/h3-6,13H,1-2H2,(H,18,19)(H2,9,11,14)(H2,15,16,17)/p-2/t4-,5+,6+/m0/s1
- IUPAC Name
- hydrogen ({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
- SMILES
- NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](COP([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]- 172.9051 predictedDeepCCS 1.0 (2019) [M+H]+ 175.30067 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.26645 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 23.2 mg/mL ALOGPS logP -1.7 ALOGPS logP -3 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 2.26 Chemaxon pKa (Strongest Basic) 1.62 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 219.46 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 70.18 m3·mol-1 Chemaxon Polarizability 29.88 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