Metabolite glucurinated form of rilpivirine (M7)
- Name
- glucurinated form of rilpivirine (M7)
- Description
- Not Available
- Structure
Structure for glucurinated form of rilpivirine (M7)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 554.56
Monoisotopic: 554.21251195 - Chemical Formula
- C26H30N6O8
- InChI Key
- UPLBMQSITLCXFU-ALCCZGGFSA-N
- InChI
- InChI=1S/C26H30N6O8/c27-7-5-13-9-14(11-33)19(31-18-6-8-29-26(32-18)30-17-3-1-16(28)2-4-17)15(10-13)12-39-25-22(36)20(34)21(35)23(40-25)24(37)38/h1-10,20-23,25,33-36H,11-12,27-28H2,(H,37,38)(H2,29,30,31,32)/b7-5-
- IUPAC Name
- 6-({5-[(Z)-2-aminoethenyl]-2-({2-[(4-aminophenyl)amino]pyrimidin-4-yl}amino)-3-(hydroxymethyl)phenyl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- N\C=C/C1=CC(CO)=C(NC2=NC(NC3=CC=C(N)C=C3)=NC=C2)C(COC2OC(C(O)C(O)C2O)C(O)=O)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.48192 predictedDeepCCS 1.0 (2019) [M+H]+ 227.87749 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.79001 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.59 mg/mL ALOGPS logP 1.25 ALOGPS logP -2.3 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.85 Chemaxon pKa (Strongest Basic) 6.33 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 238.56 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 143.89 m3·mol-1 Chemaxon Polarizability 56.36 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