Metabolite 3'-azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
- Name
- 3'-azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 443.3654
Monoisotopic: 443.128841917 - Chemical Formula
- C16H21N5O10
- InChI Key
- NFXAJWJJNLWLOV-OTQDERTISA-N
- InChI
- InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(2S)-3-azido-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O
- Reactions
- Zidovudine 3'-azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004r-9458300000-d7297b3a0acbd428ddb4 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.3041678 predictedDarkChem Lite v0.1.0 [M-H]- 213.1852678 predictedDarkChem Lite v0.1.0 [M-H]- 186.00203 predictedDeepCCS 1.0 (2019) [M+H]+ 212.2703678 predictedDarkChem Lite v0.1.0 [M+H]+ 213.9738678 predictedDarkChem Lite v0.1.0 [M+H]+ 187.82693 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.5998678 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.7743678 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.43275 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060752
- ChemSpider
- 94832
- ChEBI
- 190913
- Predicted Properties
Property Value Source Water Solubility 27.5 mg/mL ALOGPS logP -0.36 ALOGPS logP -1.4 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 208.01 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 94.31 m3·mol-1 Chemaxon Polarizability 40.98 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon