Metabolite Roxadustat O-glucuronide

Name
Roxadustat O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 528.47
Monoisotopic: 528.138009601
Chemical Formula
C25H24N2O11
InChI Key
UGBVUXOREPBMCB-UHFFFAOYSA-N
InChI
InChI=1S/C25H24N2O11/c1-11-15-9-13(36-12-5-3-2-4-6-12)7-8-14(15)18(29)17(27-11)23(33)26-10-16(28)37-25-21(32)19(30)20(31)22(38-25)24(34)35/h2-9,19-22,25,29-32H,10H2,1H3,(H,26,33)(H,34,35)
IUPAC Name
3,4,5-trihydroxy-6-({2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetyl}oxy)oxane-2-carboxylic acid
SMILES
CC1=NC(C(=O)NCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0062390000-67cf3e561beb7ef69188
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0379010000-71343aa43d1c3abc0220
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h09-0159360000-29c316ffb52b61928e9c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-1793420000-3ba0a199ce3b4164fac5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-1155930000-68dc135be303f78b5633
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-3191300000-4a730ad76da7633d8a89
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.19475
predicted
DeepCCS 1.0 (2019)
[M+H]+203.59032
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.50285
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.359 mg/mLALOGPS
logP0.91ALOGPS
logP-0.12Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.75Chemaxon
pKa (Strongest Basic)3.62Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area204.97 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity125.15 m3·mol-1Chemaxon
Polarizability50.73 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon