Metabolite 6-methylthioinosine triphosphate
- Name
- 6-methylthioinosine triphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 538.25
Monoisotopic: 537.972568791 - Chemical Formula
- C11H17N4O13P3S
- InChI Key
- VQCHMLWEYVTXPW-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H17N4O13P3S/c1-32-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(26-11)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,21,22)(H,23,24)(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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
- Reactions
- Azathioprine 6-Mercaptopurine
- 6-Mercaptopurine 6-thiouric acid
- 6-Mercaptopurine 6-methylmercaptopurine
- 6-Mercaptopurine 6-Thiosine 5'-monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-thioinosine triphosphate 6-methylthioinosine triphosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-Thiosine 5'-monophosphate 6-thioxanthylic acid
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- Thioguanine diphosphate Thioguanine triphosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- Azathioprine 6-Mercaptopurine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.26329 predictedDeepCCS 1.0 (2019) [M+H]+ 175.06047 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.90971 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.06 mg/mL ALOGPS logP -0.65 ALOGPS logP -4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 3.61 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 253.11 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 103.87 m3·mol-1 Chemaxon Polarizability 42.84 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