Metabolite 1,7-dimethylxanthine

Name
1,7-dimethylxanthine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione / p-Xanthine / Paraxanthine
UNII
Q3565Y41V7
CAS number
611-59-6
Weight
Average: 180.164
Monoisotopic: 180.06472552
Chemical Formula
C7H8N4O2
InChI Key
QUNWUDVFRNGTCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
IUPAC Name
1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C=NC2=C1C(=O)N(C)C(=O)N2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-000i-2980000000-6ee5dc3100885f205536
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uka-3900000000-d979badf45de391835d4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-2980000000-6ee5dc3100885f205536
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-001i-0900000000-2d1aa5f80618f452686c
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-0900000000-3326bcbee23b63dcc230
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-014l-9000000000-9824aef9dc2f13c24bcc
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00e9-1900000000-9d0dde13bb1ce13e2644
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-00fr-0900000000-1aa733a1b7e41b994d8d
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-00di-1900000000-190ff3302e9f5a37a72f
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00fr-0900000000-1aa733a1b7e41b994d8d
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0229-0900000000-729a2bed81ba15260ffa
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0229-0900000000-18d0a9c63a1dfb683c9b
MS/MS Spectrum - , negativeLC-MS/MSsplash10-004i-0900000000-c52421f0ba1f46241853
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-00di-0900000000-0bd6ed3d764e5a9b374e
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00e9-1900000000-9d0dde13bb1ce13e2644
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0w29-0940000000-127f99d8e7324e01eb66
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0ik9-0930000000-fe234438cbe3be0b30f6
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-1900000000-190ff3302e9f5a37a72f
MS/MS Spectrum - , positiveLC-MS/MSsplash10-001i-0900000000-d6040ea84fe19d8c5cc6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a236ea902c526da3e7c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-7394cd1f66499271d1e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0900000000-69bbbbb898a831321148
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-1900000000-ef81d728ab9acd5f6da3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066s-9200000000-acf6c8a6d76b23595c64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0avm-9100000000-ffb864c1d8ebaa5ad7c1
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.6343361
predicted
DarkChem Lite v0.1.0
[M-H]-138.3842164
predicted
DarkChem Standard v0.1.0
[M-H]-138.5251361
predicted
DarkChem Lite v0.1.0
[M-H]-139.4154361
predicted
DarkChem Lite v0.1.0
[M-H]-138.5021361
predicted
DarkChem Lite v0.1.0
[M-H]-131.856
predicted
DeepCCS 1.0 (2019)
[M+H]+139.2620361
predicted
DarkChem Lite v0.1.0
[M+H]+138.7604361
predicted
DarkChem Lite v0.1.0
[M+H]+138.8788361
predicted
DarkChem Lite v0.1.0
[M+H]+139.2320361
predicted
DarkChem Lite v0.1.0
[M+H]+139.0303361
predicted
DarkChem Lite v0.1.0
[M+H]+134.4421
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.4488361
predicted
DarkChem Lite v0.1.0
[M+Na]+138.5375361
predicted
DarkChem Lite v0.1.0
[M+Na]+138.7394361
predicted
DarkChem Lite v0.1.0
[M+Na]+139.2399361
predicted
DarkChem Lite v0.1.0
[M+Na]+138.8720361
predicted
DarkChem Lite v0.1.0
[M+Na]+143.14005
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001860
KEGG Compound
C13747
ChemSpider
4525
BindingDB
50042210
ChEBI
25858
ChEMBL
CHEMBL1158
ZINC
ZINC000000120234
Wikipedia
Paraxanthine
Predicted Properties
PropertyValueSource
Water Solubility9.13 mg/mLALOGPS
logP-0.63ALOGPS
logP0.24Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.91Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity46.72 m3·mol-1Chemaxon
Polarizability16.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon