Metabolite R406 N-glucuronide

Name
R406 N-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 662.584
Monoisotopic: 662.198398625
Chemical Formula
C28H31FN6O12
InChI Key
UBUGQRMXWLGJNJ-JFNLGUQQSA-N
InChI
InChI=1S/C28H31FN6O12/c1-28(2)26(41)35(47-25-19(38)17(36)18(37)21(45-25)24(39)40)23-13(46-28)6-7-16(33-23)32-22-12(29)10-30-27(34-22)31-11-8-14(42-3)20(44-5)15(9-11)43-4/h6-10,17-19,21,25,36-38H,1-5H3,(H,39,40)(H2,30,31,32,33,34)/t17-,18-,19+,21-,25?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=N2)=CC(OC)=C1OC
Reactions
External Links
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.381 mg/mLALOGPS
logP2.58ALOGPS
logP1.05ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.12ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area236.41 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity154 m3·mol-1ChemAxon
Polarizability63.3 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon