Metabolite M1 Glucuronide (M5)
- Name
- M1 Glucuronide (M5)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 546.533
Monoisotopic: 546.196193182 - Chemical Formula
- C25H30N4O10
- InChI Key
- RDZSWVKGFMVFGW-HVSKUNQPSA-N
- InChI
- InChI=1S/C25H30N4O10/c1-5-28-21-16(22(33)29(6-2)25(28)36)27(3)15(26-21)10-8-12-7-9-13(14(11-12)37-4)38-24-19(32)17(30)18(31)20(39-24)23(34)35/h7-11,17-20,24,30-32H,5-6H2,1-4H3,(H,34,35)/b10-8+/t17-,18-,19+,20-,24?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H]\C(=C(\[H])C1=CC(OC)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.53044 predictedDeepCCS 1.0 (2019) [M+H]+ 218.35533 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.06232 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.05 mg/mL ALOGPS logP 0.89 ALOGPS logP 0.32 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 3.15 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 184.12 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 134.64 m3·mol-1 Chemaxon Polarizability 55.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon