Metabolite Thioguanine diphosphate
- Name
- Thioguanine diphosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 459.26
Monoisotopic: 459.001486873 - Chemical Formula
- C10H15N5O10P2S
- InChI Key
- WMZZSTIJXUGJNH-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(28)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16,28H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- {[hydroxy({[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-4-sulfanyloxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
- SMILES
- [H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(S)[C@]1([H])O
- 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]- 167.92998 predictedDeepCCS 1.0 (2019) [M+H]+ 170.32553 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.1415 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.74 mg/mL ALOGPS logP -0.87 ALOGPS logP -4.6 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) -5.7 Chemaxon pKa (Strongest Basic) 20.4 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 229.04 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.95 m3·mol-1 Chemaxon Polarizability 37.44 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