Metabolite Thioxanthine monophosphate
- Name
- Thioxanthine monophosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 380.271
Monoisotopic: 380.019170614 - Chemical Formula
- C10H13N4O8PS
- InChI Key
- WMRIOGFRJLQENF-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C(O)N=C2S
- 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]- 196.0267377 predictedDarkChem Lite v0.1.0 [M-H]- 193.5115377 predictedDarkChem Lite v0.1.0 [M-H]- 196.0267377 predictedDarkChem Lite v0.1.0 [M-H]- 193.5115377 predictedDarkChem Lite v0.1.0 [M-H]- 160.29951 predictedDeepCCS 1.0 (2019) [M-H]- 160.29951 predictedDeepCCS 1.0 (2019) [M+H]+ 196.3324377 predictedDarkChem Lite v0.1.0 [M+H]+ 193.0297377 predictedDarkChem Lite v0.1.0 [M+H]+ 196.3324377 predictedDarkChem Lite v0.1.0 [M+H]+ 193.0297377 predictedDarkChem Lite v0.1.0 [M+H]+ 162.69507 predictedDeepCCS 1.0 (2019) [M+H]+ 162.69507 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.2924377 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.7063377 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.2924377 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.7063377 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.72253 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.72253 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.58 mg/mL ALOGPS logP -0.59 ALOGPS logP -1.2 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.27 Chemaxon pKa (Strongest Basic) 0.18 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 180.28 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 79.3 m3·mol-1 Chemaxon Polarizability 32.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon