Metabolite Thioguanosine monophosphate
- Name
- Thioguanosine monophosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7Y3025NR1U
- CAS number
- Not Available
- Weight
- Average: 379.286
Monoisotopic: 379.035155029 - Chemical Formula
- C10H14N5O7PS
- InChI Key
- BPZXYEUJBFHASJ-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
- Reactions
- Tioguanine Thioguanosine monophosphate
- Thioguanosine monophosphate Methyl-thioguanosine monophosphate
- Thioguanosine monophosphate Thioguanosine diphosphate
- Thioguanosine diphosphate Thioguanosine triphosphate
- Thioguanosine diphosphate Thiodeoxyguanosine diphosphate
- Thiodeoxyguanosine diphosphate Thiodeoxyguanosine triphosphate
- 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
- Tioguanine Thioguanosine monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.800879 predictedDarkChem Lite v0.1.0 [M-H]- 196.240779 predictedDarkChem Lite v0.1.0 [M-H]- 191.642779 predictedDarkChem Lite v0.1.0 [M-H]- 167.5034 predictedDeepCCS 1.0 (2019) [M+H]+ 192.900079 predictedDarkChem Lite v0.1.0 [M+H]+ 195.758079 predictedDarkChem Lite v0.1.0 [M+H]+ 190.264879 predictedDarkChem Lite v0.1.0 [M+H]+ 169.89897 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.475079 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.178079 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.398779 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.68504 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060415
- KEGG Compound
- C16619
- ChemSpider
- 2299082
- ChEBI
- 80613
- ChEMBL
- CHEMBL1812063
- PDBe Ligand
- 71V
- Predicted Properties
Property Value Source Water Solubility 1.81 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.3 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.64 Chemaxon pKa (Strongest Basic) 6.25 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 184.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.05 m3·mol-1 Chemaxon Polarizability 33.25 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