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3-Methylxanthine

AlkaPlorer ID: AK007432

Synonym: '', '3-Methylxanthine'

IUPAC Name: 3-methyl-7H-purine-2,6-dione

Structure

SMILES: CN1C(=O)NC(=O)C2=C1N=CN2

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InChI: 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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InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Apis cerana Apis Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 166.14

TPSA？: 83.53999999999999

MolLogP？: -1.0501000000000007

Number of H-Donors: 2

Number of H-Acceptors: 4

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
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 15811.4 nM None
Homo sapiens Adenosine A2a receptor EC50 100000.0 nM 10.1021/jm00100a008
Homo sapiens Adenosine A2 receptor Ki 133000.0 nM 10.1021/jm00100a008
Homo sapiens Adenosine A2 receptor Ki 240000.0 nM 10.1021/jm00126a014
Homo sapiens Phosphodiesterase 4 Ki 156000.0 nM 10.1021/jm00100a008
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 101.53 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 95.53 % 10.1124/mol.112.084152
Rattus norvegicus Adenosine A1 receptor Inhibition 24.0 % 10.1021/jm00074a015
Rattus norvegicus Adenosine A1 receptor Ki 35000.0 nM 10.1021/jm00126a014
Rattus norvegicus Adenosine A2 receptor Ki 59000.0 nM 10.1021/jm00074a015
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
None Nucleic Acid K ass 10.0 M-1 10.1021/jm9904708
None Unchecked Broncho selectivity 1.0 None 10.1021/jm00100a008

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000489 *C.Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>Cn1c(=O)c2[nH]cnc2n(C)c1=O MNXR176078
AKRT000494 *C.O=c1[nH]c(=O)c2nc[nH]c2[nH]1>>Cn1c(=O)[nH]c(=O)c2[nH]cnc21 MNXR176079
AKRT014609 C[SAH].Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>Cn1c(=O)c2[nH]cnc2n(C)c1=O enzymemap_26048
AKRT014610 C[SAH].Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>Cn1cnc2c1c(=O)[nH]c(=O)n2C RXN-7603
AKRT014611 C[SAH].Cn1c(=O)[nH]c(=O)c2nc[nH]c21>>Cn1c(=O)c2nc[nH]c2n(C)c1=O enzymemap_26048
AKRT014739 C[SAH].O=c1[nH]c(=O)c2nc[nH]c2[nH]1>>Cn1c(=O)[nH]c(=O)c2[nH]cnc21 RXN-7602
AKRT015503 Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>C=O RXN-13109
AKRT015504 Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21 RXN-13114
AKRT015505 Cn1c(=O)[nH]c(=O)c2[nH]cnc21>>O=c1[nH]c(=O)c2nc[nH]c2[nH]1 RXN-13109
AKRT015513 Cn1c(=O)c2[nH]cnc2n(C)c1=O>>Cn1c(=O)[nH]c(=O)c2[nH]cnc21 RXN-13108