Metabolite M24

Name
M24
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 478.509
Monoisotopic: 478.196467961
Chemical Formula
C24H26N6O5
InChI Key
QBHKNZHFLDSLBV-MRXNPFEDSA-N
InChI
InChI=1S/C24H26N6O5/c25-21-19-20(15-8-10-18(11-9-15)35-17-6-2-1-3-7-17)29-30(22(19)28-14-27-21)16(5-4-12-31)13-26-23(32)24(33)34/h1-3,6-11,14,16,24,31,33-34H,4-5,12-13H2,(H,26,32)(H2,25,27,28)/t16-/m1/s1
IUPAC Name
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide
SMILES
NC1=NC=NC2=C1C(=NN2[C@H](CCCO)CNC(=O)C(O)O)C1=CC=C(OC2=CC=CC=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0004900000-eeaaffc6b303c98bca26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-5009800000-a62b0f62914bc1c0338b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0309700000-445cff7985444d24e206
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1109300000-26bbf60a23ff0e73ef1b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-6009300000-fd2d237d26cb28b94a88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9006100000-258166e42bcbe29310fb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.54445
predicted
DeepCCS 1.0 (2019)
[M+H]+203.94
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.85252
predicted
DeepCCS 1.0 (2019)
Wikipedia
M24
Predicted Properties
PropertyValueSource
Water Solubility0.0537 mg/mLALOGPS
logP1.61ALOGPS
logP1.03Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)10.4Chemaxon
pKa (Strongest Basic)4.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area168.64 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity139.69 m3·mol-1Chemaxon
Polarizability49.19 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon