Metabolite Xanthine
- Name
- Xanthine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 152.1109
Monoisotopic: 152.033425392 - Chemical Formula
- C5H4N4O2
- InChI Key
- LRFVTYWOQMYALW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
- IUPAC Name
- 2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- O=C1NC2=C(NC=N2)C(=O)N1
- Reactions
- Didanosine Xanthine
- Adenosine Inosine
- Inosine Hypoxanthine
- Hypoxanthine Xanthine
- Xanthine Uric acid
- Hypoxanthine Xanthine
- Inosine Hypoxanthine
- Nelarabine 6-O-methylguanine
- 6-O-methylguanine Guanine
- Nelarabine 9-β-D-arabinofuranosylguanine
- 9-β-D-arabinofuranosylguanine ara-GMP
- ara-GMP ara-GTP
- 9-β-D-arabinofuranosylguanine Guanine
- 9-β-D-arabinofuranosylguanine ara-GMP
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.7571877 predictedDarkChem Lite v0.1.0 [M-H]- 127.7886877 predictedDarkChem Lite v0.1.0 [M-H]- 127.5472877 predictedDarkChem Lite v0.1.0 [M-H]- 127.6981877 predictedDarkChem Lite v0.1.0 [M-H]- 127.23582 predictedDeepCCS 1.0 (2019) [M-H]- 127.7571877 predictedDarkChem Lite v0.1.0 [M-H]- 127.7886877 predictedDarkChem Lite v0.1.0 [M-H]- 127.5472877 predictedDarkChem Lite v0.1.0 [M-H]- 127.6981877 predictedDarkChem Lite v0.1.0 [M-H]- 127.23582 predictedDeepCCS 1.0 (2019) [M+H]+ 128.7946877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6732877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.5774877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6456877 predictedDarkChem Lite v0.1.0 [M+H]+ 130.59776 predictedDeepCCS 1.0 (2019) [M+H]+ 128.7946877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6732877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.5774877 predictedDarkChem Lite v0.1.0 [M+H]+ 128.6456877 predictedDarkChem Lite v0.1.0 [M+H]+ 130.59776 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.2540877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.4062877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.1514877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.1232877 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.62263 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.2540877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.4062877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.1514877 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.1232877 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.62263 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000292
- KEGG Compound
- C00385
- ChemSpider
- 1151
- BindingDB
- 82009
- ChEBI
- 17712
- ChEMBL
- CHEMBL1424
- ZINC
- ZINC000013517187
- PDBe Ligand
- XAN
- Wikipedia
- Xanthine
- Predicted Properties
Property Value Source Water Solubility 4.91 mg/mL ALOGPS logP -0.65 ALOGPS logP -0.21 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 7.95 Chemaxon pKa (Strongest Basic) -0.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.88 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 36.92 m3·mol-1 Chemaxon Polarizability 12.7 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