Metabolite N-desalkyludenafil

Name
N-desalkyludenafil
Description
Not Available
Structure
Synonyms
Not Available
UNII
5QYQ515AHL
CAS number
Not Available
Weight
Average: 405.471
Monoisotopic: 405.147074939
Chemical Formula
C18H23N5O4S
InChI Key
WQAFYWMRZOZKJD-UHFFFAOYSA-N
InChI
InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)
IUPAC Name
3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzene-1-sulfonamide
SMILES
CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-020r-1019000000-fdea9ecb4189975d6b81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0007900000-147e4dae33edc61e223a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-15db1f992b074ce51640
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0009400000-89c0e36cbb51c64c2fee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009100000-66462f051a612f7f64f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0230-0019000000-81e4979cb138a28e27d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-5139100000-9b2235b6a3308aadd3ee
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.0569043
predicted
DarkChem Lite v0.1.0
[M-H]-191.98697
predicted
DeepCCS 1.0 (2019)
[M+H]+213.6015043
predicted
DarkChem Lite v0.1.0
[M+H]+194.34499
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.0590043
predicted
DarkChem Lite v0.1.0
[M+Na]+201.14279
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061071
ChemSpider
8199820
ChEBI
168835
Predicted Properties
PropertyValueSource
Water Solubility0.201 mg/mLALOGPS
logP2.76ALOGPS
logP1.58Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.61Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area128.67 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity118.55 m3·mol-1Chemaxon
Polarizability42.34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon