Metabolite Methyl-thioinosine 5'-monophospate
- Name
- Methyl-thioinosine 5'-monophospate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 378.298
Monoisotopic: 378.039906056 - Chemical Formula
- C11H15N4O7PS
- InChI Key
- BMYFUCYXRGTQQL-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[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]- 200.5056019 predictedDarkChem Lite v0.1.0 [M-H]- 164.1103 predictedDeepCCS 1.0 (2019) [M+H]+ 199.7589019 predictedDarkChem Lite v0.1.0 [M+H]+ 166.50587 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.8167019 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.4309 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060414
- KEGG Compound
- C16615
- ChemSpider
- 8266575
- ChEBI
- 80609
- ZINC
- ZINC000013543089
- Predicted Properties
Property Value Source Water Solubility 2.72 mg/mL ALOGPS logP -2 ALOGPS logP -2.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) 3.32 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 160.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 82.13 m3·mol-1 Chemaxon Polarizability 33.61 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