Metabolite Thiodeoxyguanosine diphosphate
- Name
- Thiodeoxyguanosine diphosphate
- Description
- Not Available
- Structure
Structure for Thiodeoxyguanosine diphosphate
- Synonyms
- Not Available
- UNII
- DK3D5KH1VF
- CAS number
- Not Available
- Weight
- Average: 443.267
Monoisotopic: 443.006570817 - Chemical Formula
- C10H15N5O9P2S
- InChI Key
- ZVLMDCYHIBYREW-KVQBGUIXSA-N
- InChI
- InChI=1S/C10H15N5O9P2S/c11-10-13-8-7(9(27)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(20,21)24-25(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,27)/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]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)=O)O1
- Reactions
- Tioguanine Thioguanosine monophosphate
- Mercaptopurine 6-Thioinosine 5'-monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.31581 predictedDeepCCS 1.0 (2019) [M+H]+ 173.71138 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.62389 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.11 mg/mL ALOGPS logP -0.77 ALOGPS logP -2 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.75 Chemaxon pKa (Strongest Basic) 3.9 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 210.98 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 92.41 m3·mol-1 Chemaxon Polarizability 36.92 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