Metabolite M17
- Name
- M17
- Description
- Not Available
- Structure
Structure for M17
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 487.542
Monoisotopic: 487.211024113 - Chemical Formula
- C26H27N6O4
- InChI Key
- VREVLAZVADFORD-GMUIIQOCSA-N
- InChI
- InChI=1S/C25H26N6O3.CHO/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19;1-2/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29);2H/q;-3/t18-;/m1./s1
- IUPAC Name
- N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide; hydroxymethanetriide
- SMILES
- [C-3]O.NC1=NC=NC2=C1C(=NN2[C@H](CCCO)CNC(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.13763 predictedDeepCCS 1.0 (2019) [M+H]+ 201.53322 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.44574 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M17
- Predicted Properties
Property Value Source Water Solubility 0.0122 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.89 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.27 Chemaxon pKa (Strongest Basic) 4.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 128.18 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 141.44 m3·mol-1 Chemaxon Polarizability 48.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon