Metabolite 5-aza-2'-deoxyuridine-monophosphate
- Name
- 5-aza-2'-deoxyuridine-monophosphate
- Description
- Not Available
- Structure
Structure for 5-aza-2'-deoxyuridine-monophosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 308.163
Monoisotopic: 308.028924904 - Chemical Formula
- C8H11N3O8P
- InChI Key
- VHPZEHJYARGUFY-KVQBGUIXSA-M
- InChI
- InChI=1S/C8H12N3O8P/c12-4-1-6(11-3-9-7(13)10-8(11)14)19-5(4)2-18-20(15,16)17/h3-6,12H,1-2H2,(H,10,13,14)(H2,15,16,17)/p-1/t4-,5+,6+/m0/s1
- IUPAC Name
- [(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
- SMILES
- O[C@H]1C[C@@H](O[C@@H]1COP(O)([O-])=O)N1C=NC(=O)NC1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.10112 predictedDeepCCS 1.0 (2019) [M+H]+ 179.64442 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.44289 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 18.8 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.3 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.11 Chemaxon pKa (Strongest Basic) 1.85 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 160.82 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 58.25 m3·mol-1 Chemaxon Polarizability 24.96 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