Metabolite M1 Sulfate Conjugate (M4)

Name
M1 Sulfate Conjugate (M4)
Description
Not Available
Structure
Similar Structures
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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.33627
predicted
DeepCCS 1.0 (2019)
[M+H]+182.66132
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.75159
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.413 mg/mLALOGPS
logP1.96ALOGPS
logP-0.24Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)-2.4Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area134.1 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity111.5 m3·mol-1Chemaxon
Polarizability45.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon