Metabolite M20
- Name
- M20
- Description
- Not Available
- Structure
Structure for M20
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 501.525
Monoisotopic: 501.190288669 - Chemical Formula
- C26H25N6O5
- InChI Key
- PZJLMOCWDCPZJP-UNTBIKODSA-N
- InChI
- InChI=1S/C25H24N6O4.CHO/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18;1-2/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29);2H/q;-3/t17-;/m1./s1
- IUPAC Name
- (4R)-4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enamido)pentanoic acid; hydroxymethanetriide
- SMILES
- [C-3]O.NC1=NC=NC2=C1C(=NN2[C@H](CCC(O)=O)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]- 203.64084 predictedDeepCCS 1.0 (2019) [M+H]+ 206.03639 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.94893 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M20
- Predicted Properties
Property Value Source Water Solubility 0.0113 mg/mL ALOGPS logP 2.33 ALOGPS logP 2.38 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.68 Chemaxon pKa (Strongest Basic) 4.49 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 145.25 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 141.18 m3·mol-1 Chemaxon Polarizability 49.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon