Metabolite 6-methylthiosine 5'-monophosphate
- Name
- 6-methylthiosine 5'-monophosphate
- Description
- Not Available
- Structure
Structure for 6-methylthiosine 5'-monophosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 394.29
Monoisotopic: 394.034821631 - Chemical Formula
- C11H15N4O8PS
- InChI Key
- AIAQZBDDIRJHLD-KQYNXXCUSA-N
- InChI
- InChI=1S/C11H15N4O8PS/c1-25-9-5-8(13-11(18)14-9)15(3-12-5)10-7(17)6(16)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-hydroxy-6-(methylsulfanyl)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- CSC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.56691 predictedDeepCCS 1.0 (2019) [M+H]+ 169.96248 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.64893 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.15 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.78 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.36 Chemaxon pKa (Strongest Basic) 0.64 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 180.28 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 84.05 m3·mol-1 Chemaxon Polarizability 34.63 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon