Metabolite Temozolomide carboxylic acid metabolite (TMA)
- Name
- Temozolomide carboxylic acid metabolite (TMA)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 194.1508
Monoisotopic: 194.055223466 - Chemical Formula
- C6H6N6O2
- InChI Key
- BPEGJWRSRHCHSN-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
- IUPAC Name
- 3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
- SMILES
- CN1N=NC2=C(N=CN2C1=O)C(N)=O
- Reactions
- Temozolomide Temozolomide carboxylic acid metabolite (TMA)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.3431245 predictedDarkChem Lite v0.1.0 [M-H]- 143.4899245 predictedDarkChem Lite v0.1.0 [M-H]- 139.03435 predictedDeepCCS 1.0 (2019) [M-H]- 143.3431245 predictedDarkChem Lite v0.1.0 [M-H]- 143.4899245 predictedDarkChem Lite v0.1.0 [M-H]- 143.3431245 predictedDarkChem Lite v0.1.0 [M-H]- 143.4899245 predictedDarkChem Lite v0.1.0 [M-H]- 143.3431245 predictedDarkChem Lite v0.1.0 [M-H]- 143.4899245 predictedDarkChem Lite v0.1.0 [M-H]- 143.3431245 predictedDarkChem Lite v0.1.0 [M-H]- 143.4899245 predictedDarkChem Lite v0.1.0 [M-H]- 139.03435 predictedDeepCCS 1.0 (2019) [M-H]- 139.03435 predictedDeepCCS 1.0 (2019) [M-H]- 139.03435 predictedDeepCCS 1.0 (2019) [M-H]- 139.03435 predictedDeepCCS 1.0 (2019) [M+H]+ 144.1459245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2785245 predictedDarkChem Lite v0.1.0 [M+H]+ 141.39235 predictedDeepCCS 1.0 (2019) [M+H]+ 144.1459245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2785245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.1459245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2785245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.1459245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2785245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.1459245 predictedDarkChem Lite v0.1.0 [M+H]+ 144.2785245 predictedDarkChem Lite v0.1.0 [M+H]+ 141.39235 predictedDeepCCS 1.0 (2019) [M+H]+ 141.39235 predictedDeepCCS 1.0 (2019) [M+H]+ 141.39235 predictedDeepCCS 1.0 (2019) [M+H]+ 141.39235 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.8525245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6460245 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.18965 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.8525245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6460245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.8525245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6460245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.8525245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6460245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.8525245 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6460245 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.18965 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.18965 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.18965 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.18965 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014991
- ChemSpider
- 5201
- BindingDB
- 50034562
- ChEBI
- 72564
- ChEMBL
- CHEMBL810
- ZINC
- ZINC000001482184
- PharmGKB
- PA451609
- Predicted Properties
Property Value Source logP -0.28 Chemaxon pKa (Strongest Acidic) 10.46 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 105.94 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 47.86 m3·mol-1 Chemaxon Polarizability 16.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon