Metabolite R529 Sulfate-conjugate

Name
R529 Sulfate-conjugate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 535.48
Monoisotopic: 535.105284545
Chemical Formula
C21H20FN6O8S
InChI Key
ZXZMCWWGCHBLBI-UHFFFAOYSA-M
InChI
InChI=1S/C21H21FN6O8S/c1-21(2)19(29)27-18-12(35-21)5-6-15(26-18)25-17-11(22)9-23-20(28-17)24-10-7-13(33-3)16(14(8-10)34-4)36-37(30,31)32/h5-9H,1-4H3,(H,30,31,32)(H3,23,24,25,26,27,28,29)/p-1
IUPAC Name
4-{[4-({2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-6-yl}amino)-5-fluoropyrimidin-2-yl]amino}-2,6-dimethoxyphenyl sulfate
SMILES
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1OS([O-])(=O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.69392
predicted
DeepCCS 1.0 (2019)
[M+H]+215.0895
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.002
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0369 mg/mLALOGPS
logP2.93ALOGPS
logP0.25Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-2.6Chemaxon
pKa (Strongest Basic)2.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area185.95 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity126.39 m3·mol-1Chemaxon
Polarizability50.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon