Metabolite 6-Methylmercaptopurine-riboside
- Name
- 6-Methylmercaptopurine-riboside
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 298.318
Monoisotopic: 298.073575646 - Chemical Formula
- C11H14N4O4S
- InChI Key
- ZDRFDHHANOYUTE-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol
- SMILES
- CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Reactions
- Mercaptopurine 6-Thioinosine 5'-monophosphate
- 6-Thioinosine 5'-monophosphate Thioxanthine monophosphate
- Thioxanthine monophosphate Thioguanosine monophosphate
- Thioguanosine monophosphate Methyl-thioguanosine monophosphate
- Thioguanosine monophosphate Thioguanosine diphosphate
- Thioguanosine diphosphate Thioguanosine triphosphate
- Thioguanosine diphosphate Thiodeoxyguanosine diphosphate
- Thiodeoxyguanosine diphosphate Thiodeoxyguanosine triphosphate
- Thioxanthine monophosphate Thioguanosine monophosphate
- 6-Thioinosine 5'-monophosphate Methyl-thioinosine 5'-monophospate
- 6-Thioinosine 5'-monophosphate 6-Mercaptopurine riboside
- 6-Mercaptopurine riboside 6-Methylmercaptopurine-riboside
- 6-Methylmercaptopurine-riboside Methyl-thioinosine 5'-monophospate
- 6-Mercaptopurine riboside 6-Methylmercaptopurine-riboside
- 6-Thioinosine 5'-monophosphate Thioxanthine monophosphate
- Mercaptopurine 6-Thioinosine 5'-monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.7807611 predictedDarkChem Lite v0.1.0 [M-H]- 157.76994 predictedDeepCCS 1.0 (2019) [M-H]- 178.7807611 predictedDarkChem Lite v0.1.0 [M-H]- 157.76994 predictedDeepCCS 1.0 (2019) [M+H]+ 179.4393611 predictedDarkChem Lite v0.1.0 [M+H]+ 160.16551 predictedDeepCCS 1.0 (2019) [M+H]+ 179.4393611 predictedDarkChem Lite v0.1.0 [M+H]+ 160.16551 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.6791611 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.40265 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.6791611 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.40265 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9195
- BindingDB
- 50412071
- ChEBI
- 44081
- ChEMBL
- CHEMBL388931
- ZINC
- ZINC000000519128
- PDBe Ligand
- MTP
- Predicted Properties
Property Value Source Water Solubility 8.21 mg/mL ALOGPS logP -0.4 ALOGPS logP -0.63 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 12.45 Chemaxon pKa (Strongest Basic) 3.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.52 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.25 m3·mol-1 Chemaxon Polarizability 28.85 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon