Metabolite M1 Sulfate Conjugate (M4)
- Name
- M1 Sulfate Conjugate (M4)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 449.46
Monoisotopic: 449.113643786 - Chemical Formula
- C19H21N4O7S
- InChI Key
- QOLCNZTXVSELHA-CSKARUKUSA-M
- InChI
- InChI=1S/C19H22N4O7S/c1-5-22-17-16(18(24)23(6-2)19(22)25)21(3)15(20-17)10-8-12-7-9-13(14(11-12)29-4)30-31(26,27)28/h7-11H,5-6H2,1-4H3,(H,26,27,28)/p-1/b10-8+
- IUPAC Name
- 4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]-2-methoxyphenyl sulfate
- SMILES
- [H]\C(=C(\[H])C1=CC(OC)=C(OS([O-])(=O)=O)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC
- Reactions
- Istradefylline 4'-O-monodesmethyl istradefylline (M1)
- 4'-O-monodesmethyl istradefylline (M1) M1 Sulfate Conjugate (M4)
- 4'-O-monodesmethyl istradefylline (M1) M1 Glucuronide (M5)
- Istradefylline 4'-O-monodesmethyl istradefylline (M1)
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.33627 predictedDeepCCS 1.0 (2019) [M+H]+ 182.66132 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.75159 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.413 mg/mL ALOGPS logP 1.96 ALOGPS logP -0.24 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) -2.4 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 134.1 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 111.5 m3·mol-1 Chemaxon Polarizability 45.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon