Metabolite 5-aza-2'-deoxycytidine-monophosphate
- Name
- 5-aza-2'-deoxycytidine-monophosphate
- Description
- Not Available
- Structure
Structure for 5-aza-2'-deoxycytidine-monophosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 307.179
Monoisotopic: 307.04490932 - Chemical Formula
- C8H12N4O7P
- InChI Key
- JQHZISUSXMJEPR-KVQBGUIXSA-M
- InChI
- InChI=1S/C8H13N4O7P/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(19-6)2-18-20(15,16)17/h3-6,13H,1-2H2,(H2,9,11,14)(H2,15,16,17)/p-1/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 hydrogen phosphate
- SMILES
- NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](COP(O)([O-])=O)O1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.2697 predictedDeepCCS 1.0 (2019) [M+H]+ 161.66527 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.57793 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 15.7 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 1.11 Chemaxon pKa (Strongest Basic) 2.16 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 170.1 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.43 m3·mol-1 Chemaxon Polarizability 25.59 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon