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1-methyl-7H-xanthine

AlkaPlorer ID: AK024522

Synonym: '1-Methylxanthine', 'MLS001333144', 'MLS001333143', 'SMR000857247', '28109-92-4'

IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dione

Structure

SMILES: CN1C(O)=NC2=C(N=CN2)C1=O

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

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InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N

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Reference

PubChem CID: 80220

CAS: 28109-92-4

LOTUS: LTS0256481

COCONUT: CNP0195917

Source

Species Genus Family Order Class Phylum Kingdom Domain
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 166.14

TPSA？: 83.79999999999998

MolLogP？: -0.6378000000000001

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Adenosine A1 receptor EC15 100.0 uM 10.1021/jm00100a008
Cavia porcellus Adenosine A1 receptor Ki 11500.0 nM 10.1021/jm00100a008
Cavia porcellus Adenosine A2a receptor Ki 67100.0 nM 10.1021/jm00100a008
Escherichia coli K-12 Beta-lactamase AmpC Potency 3981.1 nM None
Homo sapiens Adenosine A2a receptor EC50 75900.0 nM 10.1021/jm00100a008
Homo sapiens Adenosine A2 receptor Ki 1900.0 nM 10.1021/jm00126a014
Homo sapiens Geminin Potency 3264.3 nM None
Homo sapiens Nuclear receptor subfamily 2 group E member 1 Delta Tm 1.1 degrees C 10.1021/acs.jmedchem.1c00733
Homo sapiens Nuclear receptor subfamily 2 group E member 1 FC 1.47 None 10.1021/acs.jmedchem.1c00733
Homo sapiens Nuclear receptor subfamily 2 group E member 1 FC 3.3 None 10.1021/acs.jmedchem.1c00733
Homo sapiens Phosphodiesterase 4 Ki 163000.0 nM 10.1021/jm00100a008
Homo sapiens Solute carrier family 22 member 6 Activity 50.0 % 10.1016/j.bbrc.2004.05.142
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 102.07 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 96.5 % 10.1124/mol.112.084152
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 8912.5 nM None
Homo sapiens Xanthine dehydrogenase IC50 200000.0 nM 10.1016/j.bmc.2007.03.010
Rattus norvegicus Adenosine A1 receptor Ki 9000.0 nM 10.1021/jm00118a032
Rattus norvegicus Adenosine A1 receptor Ki 17000.0 nM 10.1021/jm00126a014
Rattus norvegicus Adenosine A1 receptor Ki 36000.0 nM 10.1021/jm00036a019
Rattus norvegicus Adenosine A1 receptor Ki 36000.0 nM 10.1021/jm00074a015
Rattus norvegicus Adenosine A2 receptor Ki 6600.0 nM 10.1021/jm00118a032
Rattus norvegicus Adenosine A2 receptor Ki 47000.0 nM 10.1021/jm00036a019
Rattus norvegicus Adenosine A2 receptor Ki 47000.0 nM 10.1021/jm00074a015
Rattus norvegicus Adenosine receptors; A1 & A2 A1 selectivity 1.0 None 10.1021/jm00036a019
None ADMET Solubility 17.0 None 10.1021/jm9904708
None Nucleic Acid K ass 79.2 M-1 10.1021/jm9904708
None Unchecked Broncho selectivity 1.3 None 10.1021/jm00100a008
None Unchecked Potency 14581.0 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014612 C[SAH].Cn1c(=O)[nH]c2nc[nH]c2c1=O>>Cn1c(=O)c2[nH]cnc2n(C)c1=O enzymemap_26047
AKRT015506 Cn1c(=O)[nH]c2nc[nH]c2c1=O>>C=O RXN-13111
AKRT015507 Cn1c(=O)[nH]c2nc[nH]c2c1=O>>Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O RXN-13115
AKRT015508 Cn1c(=O)[nH]c2nc[nH]c2c1=O>>O=c1[nH]c(=O)c2nc[nH]c2[nH]1 RXN-13111
AKRT015514 Cn1c(=O)c2[nH]cnc2n(C)c1=O>>Cn1c(=O)[nH]c2nc[nH]c2c1=O RXN-13110
AKRT015526 Cn1c(O)nc2[nH]cnc2c1=O>>Cn1c(O)nc2[nH]c(O)nc2c1=O enzymemap_15953