Metabolite 6-Mercaptopurine

Name
6-Mercaptopurine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 152.177
Monoisotopic: 152.015666838
Chemical Formula
C5H4N4S
InChI Key
GLVAUDGFNGKCSF-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
IUPAC Name
6,7-dihydro-3H-purine-6-thione
SMILES
S=C1N=CNC2=C1NC=N2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-6900000000-6a7f989ad4995b3bfb3b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-1900000000-80fade3542b1b7a4f542
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-4900000000-ae3cab845511e09fd7d8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-052f-9400000000-eb3a9e5b93f0954dda1f
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-066u-9300000000-e920208db376745577ae
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014r-9100000000-9452425dda09b342a804
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-0900000000-fb1e1ed0d15536d940b5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-9300000000-ae82c485895af50f18e0
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-01ba-9700000000-70542617d846459d1edb
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00kb-9400000000-34922db319d482f338c7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-7de65dacfd12ff92f5e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-d4132da471bf0aab76f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-13cb48be206f67cedcb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0900000000-35cc849a6d281dcb2bf6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-2c91719096c2cdf32bc5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-5a484a7ae21df4b0c5de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-df7f65e983efba7af706
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-03884adfb51568fd92a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-95cd98b7b3d8e3490454
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-89dcd4d6d4a0fe22ffd7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-015c-9000000000-7f3a9cc9614a2cfee35b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-3900000000-ac8467d0617c716d6f85
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-0b5779f00eb453025a11
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-124.4511657
predicted
DarkChem Lite v0.1.0
[M-H]-124.7038657
predicted
DarkChem Lite v0.1.0
[M-H]-124.4924657
predicted
DarkChem Lite v0.1.0
[M-H]-122.87714
predicted
DeepCCS 1.0 (2019)
[M-H]-124.4511657
predicted
DarkChem Lite v0.1.0
[M-H]-124.7038657
predicted
DarkChem Lite v0.1.0
[M-H]-124.4924657
predicted
DarkChem Lite v0.1.0
[M-H]-122.87714
predicted
DeepCCS 1.0 (2019)
[M+H]+125.6654657
predicted
DarkChem Lite v0.1.0
[M+H]+125.5032657
predicted
DarkChem Lite v0.1.0
[M+H]+125.6557657
predicted
DarkChem Lite v0.1.0
[M+H]+125.015976
predicted
DeepCCS 1.0 (2019)
[M+H]+125.6654657
predicted
DarkChem Lite v0.1.0
[M+H]+125.5032657
predicted
DarkChem Lite v0.1.0
[M+H]+125.6557657
predicted
DarkChem Lite v0.1.0
[M+H]+125.015976
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.1227657
predicted
DarkChem Lite v0.1.0
[M+Na]+125.1937657
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0256657
predicted
DarkChem Lite v0.1.0
[M+Na]+133.70946
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.1227657
predicted
DarkChem Lite v0.1.0
[M+Na]+125.1937657
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0256657
predicted
DarkChem Lite v0.1.0
[M+Na]+133.70946
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015167
KEGG Compound
C02380
ChemSpider
580869
BindingDB
50423778
ChEBI
50667
ChEMBL
CHEMBL1425
ZINC
ZINC000004658290
PharmGKB
PA450379
PDBe Ligand
PM6
Wikipedia
Mercaptopurine
Predicted Properties
PropertyValueSource
Water Solubility0.735 mg/mLALOGPS
logP-0.13ALOGPS
logP-0.12Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.09Chemaxon
pKa (Strongest Basic)2.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area53.07 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity43.6 m3·mol-1Chemaxon
Polarizability14.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon