Metabolite M1 Glucuronide (M5)

Name

M1 Glucuronide (M5)

Description

Not Available

Structure

Similar Structures

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)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0101090000-c08d52b71cd66080f56e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0202190000-ae1b1311c2333a5703be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0904040000-fa9e6e5095cbd0c74008
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v01-4908560000-4bcaa7c5861071851a3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-0319310000-7380e43758450f2298e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1609650000-91b489cb2a9ed8800a93

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.53044	predicted	DeepCCS 1.0 (2019)
[M+H]+	218.35533	predicted	DeepCCS 1.0 (2019)
[M+Na]+	224.06232	predicted	DeepCCS 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

Metabolite M1 Glucuronide (M5)

Structure for M1 Glucuronide (M5)

Collision Cross Sections (CCS)