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7-methylxanthine

AlkaPlorer ID: AK011457

Synonym: '', '552-62-5', '7-Methylxanthine', '3,7-dihydro-7-methyl-1H-purine-2,6-dione', '7-methylxanthine', 'Heteroxanthine', '7-Methylxanthin', 'Heteroxanthin'

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

Structure

SMILES: CN1C=NC2=NC(O)=NC(O)=C21

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InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

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InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N

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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？: 84.06

MolLogP？: -0.2255000000000002

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens DNA replication ATP-dependent helicase/nuclease DNA2 Inhibition nan % None
Homo sapiens Guanine deaminase Inhibition nan % 10.1016/j.bmc.2010.07.054
Homo sapiens Guanine deaminase Ki 5550.0 nM 10.1016/j.bmc.2010.07.054
Homo sapiens Histone deacetylase 6 Inhibition -2.27 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 9.47 % 10.6019/CHEMBL4808148
Rattus norvegicus Adenosine A1 receptor Ki 33000.0 nM 10.1021/jm00074a015
Rattus norvegicus Adenosine A2 receptor Ki 59000.0 nM 10.1021/jm00074a015
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.81 % 10.6019/CHEMBL4495564
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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -5.77 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.17 % 10.6019/CHEMBL4495565
None Unchecked IC50 nan None 10.1128/aac.00392-07

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014616 C[SAH].Cn1cnc2[nH]c(=O)[nH]c(=O)c21>>Cn1c(=O)[nH]c2ncn(C)c2c1=O RXN-7600
AKRT014617 C[SAH].Cn1cnc2[nH]c(=O)[nH]c(=O)c21>>Cn1cnc2c1c(=O)[nH]c(=O)n2C RXN-7598
AKRT014793 C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21>>Cn1cnc2[nH]c(=O)[nH]c(=O)c21 RXN-7597
AKRT015511 Cn1c(=O)[nH]c2ncn(C)c2c1=O>>Cn1cnc2[nH]c(=O)[nH]c(=O)c21 RXN-11517
AKRT015528 Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21>>Cn1cnc2[nH]c(=O)[nH]c(=O)c21 enzymemap_64133
AKRT015541 Cn1cnc2[nH]c(=O)[nH]c(=O)c21.O=C[C@H](O)[C@H](O)[C@H](O)CO>>C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21 MNXR176963
AKRT015542 Cn1cnc2[nH]c(=O)[nH]c(=O)c21.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O>>C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21 MNXR173540
AKRT015543 Cn1cnc2[nH]c(=O)[nH]c(=O)c21>>C=O RXN-11518
AKRT015544 Cn1cnc2[nH]c(=O)[nH]c(=O)c21>>Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21 RXN-11521
AKRT015545 Cn1cnc2[nH]c(=O)[nH]c(=O)c21>>O=c1[nH]c(=O)c2nc[nH]c2[nH]1 RXN-11518
AKRT015553 Cn1cnc2c1c(=O)[nH]c(=O)n2C>>Cn1cnc2[nH]c(=O)[nH]c(=O)c21 RXN-11516