Metabolite Thiodeoxyguanosine triphosphate
- Name
- Thiodeoxyguanosine triphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 523.247
Monoisotopic: 522.972901227 - Chemical Formula
- C10H16N5O12P3S
- InChI Key
- BXZRFHUVVWIHMV-KVQBGUIXSA-N
- InChI
- InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1
- IUPAC Name
- ({[({[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=NC(=S)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
- 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]- 228.5164732 predictedDarkChem Lite v0.1.0 [M-H]- 171.72838 predictedDeepCCS 1.0 (2019) [M+H]+ 226.7606732 predictedDarkChem Lite v0.1.0 [M+H]+ 174.12395 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.3050732 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.03648 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 2.28 mg/mL ALOGPS logP -0.13 ALOGPS logP -2.3 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.14 Chemaxon pKa (Strongest Basic) 3.92 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 257.51 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 103.29 m3·mol-1 Chemaxon Polarizability 41.35 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