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Oxypurinol

AlkaPlorer ID: AK007633

Synonym: None

IUPAC Name: 1,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

Structure

SMILES: O=C1N=C2NNC=C2C(O)=N1

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InChI: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

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InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Mytilus unguiculatus Mytilus Mytilidae Mytilida Bivalvia Mollusca Metazoa Eukaryota

Properties Information

Molecule Weight: 152.113

TPSA？: 94.66

MolLogP？: -0.6966000000000003

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Escherichia coli K-12 Beta-lactamase AmpC Potency 5011.9 nM None
Homo sapiens Geminin Potency 1584.9 nM None
Homo sapiens Xanthine dehydrogenase Ki 35.0 nM 10.1021/np500320g
Homo sapiens Xanthine dehydrogenase Ki 1000.0 nM 10.1021/np500320g
Mycobacterium tuberculosis Purine nucleoside phosphorylase Kd 794328.23 nM 10.1016/j.bmc.2010.05.009
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 100.0 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -1.21 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -0.8288 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 11.29 % 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 0.01 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.07 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 5.79 % 10.21203/rs.3.rs-23951/v1
None ADMET Binding energy 12.6 kCal mol-1 10.1021/jm00378a021
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT024119 O=c1[nH]c(=O)c2cn[nH]c2[nH]1.O=c1cc[nH]c(=O)n1C1OC(COP(=O)(O)OP(=O)(O)OOC2OCC(O)C(O)C2O)C(O)C1O>>O=c1[nH]c(=O)c2cnn(OC3OCC(O)C(O)C3O)c2[nH]1 MNXR160204
AKRT024120 O=c1[nH]c(=O)c2cn[nH]c2[nH]1.O=c1cc[nH]c(=O)n1C1OC(COP(=O)(O)OP(=O)(O)OOC2OCC(O)C(O)C2O)C(O)C1O>>O=c1[nH]c(=O)n(OC2OCC(O)C(O)C2O)c2[nH]ncc12 MNXR160203
AKRT024121 O=c1[nH]c(=O)c2cn[nH]c2[nH]1>>Oc1ncnc2[nH]ncc12 MNXR130901