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Showing NP-Card for 3-Methylxanthine (NP0000293)

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Record Information
Version1.0
Created at2006-02-28 10:47:30 UTC
Updated at2024-04-19 10:07:00 UTC
NP-MRD IDNP0000293
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylxanthine
Description3-Methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine. 3-Methylxanthine, also known as 3 MX or purine analog, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000293 (3-Methylxanthine)


  Mrv1652305261923582D          

 12 13  0  0  0  0            999 V2000
   15.6064   -5.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -5.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -4.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -3.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -5.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0120   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0000293 (3-Methylxanthine)

HMDB0001886
     RDKit          3D
3-Methylxanthine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2514   -0.9636   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.0612   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.2669   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    1.7806   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    2.0826   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.5834   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    2.3401   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2203    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.5670    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.8598    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.8372    0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.5812    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -1.8480   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -1.2435    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.4969   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    3.1178   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.2430    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.6903    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0000293 (3-Methylxanthine)


  Mrv1652305261923582D          

 12 13  0  0  0  0            999 V2000
   15.6064   -5.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -5.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -4.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -3.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5305   -5.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0120   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C(NC=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

> <INCHI_KEY>
GMSNIKWWOQHZGF-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.1374

> <EXACT_MASS>
166.049075456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.751514434380411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.9929977229999999

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.89661498513289

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856556089951798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7602900334586414

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
40.0378

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylxanthine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000293 (3-Methylxanthine)

HMDB0001886
     RDKit          3D
3-Methylxanthine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2514   -0.9636   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.0612   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.2669   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    1.7806   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    2.0826   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.5834   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    2.3401   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2203    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.5670    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.8598    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.8372    0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.5812    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -1.8480   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -1.2435    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.4969   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    3.1178   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.2430    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.6903    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

PDB for NP0000293 (3-Methylxanthine)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      29.132 -10.113   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.800  -5.493   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      31.800 -10.113   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      30.466  -7.803   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      34.590  -7.333   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      34.590  -9.812   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.800 -11.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.466  -9.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.800  -7.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.133  -9.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.133  -7.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.489  -8.573   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    7    8   10                                                  
CONECT    4    8    9                                                       
CONECT    5   11   12                                                       
CONECT    6   10   12                                                       
CONECT    7    3                                                            
CONECT    8    1    3    4                                                  
CONECT    9    2    4   11                                                  
CONECT   10    3    6   11                                                  
CONECT   11    5    9   10                                                  
CONECT   12    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for NP0000293 (3-Methylxanthine)

COMPND    HMDB0001886
HETATM    1  C1  UNL     1      -2.251  -0.964  -0.029  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.115  -0.061  -0.057  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.283   1.267  -0.198  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.421   1.781  -0.312  1.00  0.00           O  
HETATM    5  N2  UNL     1      -0.209   2.083  -0.221  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.035   1.583  -0.103  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.050   2.340  -0.123  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.261   0.220   0.045  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.316  -0.567   0.180  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.918  -1.860   0.287  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.577  -1.837   0.212  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.122  -0.581   0.062  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.962  -1.848  -0.645  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.405  -1.243   1.039  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.173  -0.497  -0.413  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.368   3.118  -0.332  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.311  -0.243   0.202  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.598  -2.690   0.407  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9   12   12
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12
END
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SMILES for NP0000293 (3-Methylxanthine)

CN1C2=C(NC=N2)C(=O)NC1=O
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INCHI for NP0000293 (3-Methylxanthine)

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
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View in JSmol
Synonyms
ValueSource
2-oxo-3-MethylhypoxanthineChEBI
3 MXChEBI
3,9-Dihydro-3-methyl-1H-purine-2,6-dioneChEBI
3-Methyl-3,7(9)-dihydro-purine-2,6-dioneChEBI
3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dioneChEBI
3-Methylxanthine, methyl-(13)C-labeledHMDB
3-Methylxanthine, monosodium saltHMDB
3-Methylxanthine, monopotassium saltHMDB
2,6-Dihydroxy-3-methylpurineHMDB
3-Methyl xanthineHMDB
3-Methyl-3,9-dihydro-purine-2,6-dioneHMDB
Purine analogHMDB
3-MethylxanthineChEBI
Chemical FormulaC6H6N4O2
Average Mass166.1374 Da
Monoisotopic Mass166.04908 Da
IUPAC Name3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional Name3-methylxanthine
CAS Registry Number1076-22-8
SMILES
CN1C2=C(NC=N2)C(=O)NC1=O
InChI Identifier
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChI KeyGMSNIKWWOQHZGF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)V.dorna832021-09-06View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)V.dorna832021-09-06View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)V.dorna832021-09-06View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)V.dorna832021-09-06View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-25View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-25View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-25View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201.216488466 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)V.dorna832021-08-08View Spectrum
Species
Species of Origin
Species NameSourceReference
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Anser anserFooDB
Apis ceranaLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Camellia assamicaKNApSAcK Database
Camellia irrawadiensisiaKNApSAcK Database
Camellia kissiKNApSAcK Database
Camellia ptilophyllaKNApSAcK Database
Camellia sinensisKNApSAcK Database
Camellia sinensis var. assamicaPlant
Camellia taliensisKNApSAcK Database
Camellia toliensisKNApSAcK Database
Cammellia assamica var.kucha-
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
Citrus maximaKNApSAcK Database
Coffea arabicaKNApSAcK Database
Coffea arabica L.Plant
Coffea canephoraKNApSAcK Database
Coffea dewevreiKNApSAcK Database
Coffea eugeniodesKNApSAcK Database
Coffea kianjavatensisKNApSAcK Database
Coffea libericaKNApSAcK Database
Coffea racemosaKNApSAcK Database
Coffea salvatrixKNApSAcK Database
Cola sp.KNApSAcK Database
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Herreania sp.-
Ilex paraguariensisKNApSAcK Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
Paullinia cupanaKNApSAcK Database
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Symplegma rubra-
Theobroma cacaoKNApSAcK Database
Theobroma grandiflorumKNApSAcK Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Hydroxypyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point> 300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8394 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.50Gaspari, F., Vigano, G., Orisio, S., Bonati, M., Livio, M., & Remuzzi, G. (1987). Aspirin prolongs bleeding time in uremia by a mechanism distinct from platelet cyclooxygenase inhibition. The Journal of clinical investigation, 79(6), 1788-1797.
Predicted Properties
PropertyValueSource
Water Solubility12.7 g/LALOGPS
logP-0.46ALOGPS
logP-0.99ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.09 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.04 m³·mol⁻¹ChemAxon
Polarizability14.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001886
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022724
KNApSAcK IDC00043196
Chemspider ID63805
KEGG Compound IDC16357
BioCyc IDRXN-11546
BiGG IDNot Available
Wikipedia LinkXanthine
METLIN ID2820
PubChem Compound70639
PDB IDNot Available
ChEBI ID62207
Good Scents IDrw1192211
References
General References
  1. Orlando R, Padrini R, Perazzi M, De Martin S, Piccoli P, Palatini P: Liver dysfunction markedly decreases the inhibition of cytochrome P450 1A2-mediated theophylline metabolism by fluvoxamine. Clin Pharmacol Ther. 2006 May;79(5):489-99. [PubMed:16678550 ]
  2. Knoppert DC, Spino M, Beck R, Thiessen JJ, MacLeod SM: Cystic fibrosis: enhanced theophylline metabolism may be linked to the disease. Clin Pharmacol Ther. 1988 Sep;44(3):254-64. [PubMed:3046811 ]
  3. Miller M, Opheim KE, Raisys VA, Motulsky AG: Theophylline metabolism: variation and genetics. Clin Pharmacol Ther. 1984 Feb;35(2):170-82. [PubMed:6362955 ]
  4. Desiraju RK, Sugita ET, Mayock RL: Determination of theophylline and its metabolites by liquid chromatography. J Chromatogr Sci. 1977 Dec;15(12):563-8. [PubMed:591601 ]
  5. Tarka SM Jr, Arnaud MJ, Dvorchik BH, Vesell ES: Theobromine kinetics and metabolic disposition. Clin Pharmacol Ther. 1983 Oct;34(4):546-55. [PubMed:6617078 ]
  6. Tateishi T, Asoh M, Yamaguchi A, Yoda T, Okano YJ, Koitabashi Y, Kobayashi S: Developmental changes in urinary elimination of theophylline and its metabolites in pediatric patients. Pediatr Res. 1999 Jan;45(1):66-70. [PubMed:9890610 ]
  7. Geraets L, Moonen HJ, Wouters EF, Bast A, Hageman GJ: Caffeine metabolites are inhibitors of the nuclear enzyme poly(ADP-ribose)polymerase-1 at physiological concentrations. Biochem Pharmacol. 2006 Sep 28;72(7):902-10. Epub 2006 Jul 25. [PubMed:16870158 ]