Metabolite 5-carboxy-2'-deoxyuridine
- Name
- 5-carboxy-2'-deoxyuridine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 272.2115
Monoisotopic: 272.064450748 - Chemical Formula
- C10H12N2O7
- InChI Key
- GAGYTXTVUMXAOC-XVMARJQXSA-N
- InChI
- InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7-/m0/s1
- IUPAC Name
- 4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
- SMILES
- OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O
- Reactions
- Trifluridine 5-carboxy-2'-deoxyuridine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.8016014 predictedDarkChem Lite v0.1.0 [M-H]- 158.12325 predictedDeepCCS 1.0 (2019) [M+H]+ 169.3012014 predictedDarkChem Lite v0.1.0 [M+H]+ 160.4814 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.5088014 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.07199 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060774
- ChemSpider
- 164246
- ChEBI
- 194396
- Predicted Properties
Property Value Source Water Solubility 9.54 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.6 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 2.75 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 139.89 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 57.45 m3·mol-1 Chemaxon Polarizability 24.11 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