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name Structure Reference Source Properties Activities Metabolism

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

AlkaPlorer ID: AK117907

Synonym: None

IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

Structure

SMILES: O=C1N=CNC2=C1C=NN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

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InChI: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1

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InChIKey: KFQUAMTWOJHPEJ-DAGMQNCNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Trypanosoma brucei Trypanosoma Trypanosomatidae Trypanosomatida Kinetoplastea Euglenozoa None Eukaryota

Properties Information

Molecule Weight: 268.229

TPSA？: 133.49

MolLogP？: -2.2689

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero Virus rating 0.0 None 10.1021/jm00375a006
Chlorocebus sabaeus Vero Virus rating 0.2 None 10.1021/jm00375a006
Chlorocebus sabaeus Vero Virus rating 0.3 None 10.1021/jm00375a006
Eimeria tenella Eimeria tenella MIC 20.0 ug.mL-1 10.1021/jm00351a007
Gallus gallus Gallus gallus No. of chicks 0.0 None 10.1021/jm00351a007
Homo sapiens Histone deacetylase 6 Inhibition 7.8 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 20.75 % 10.6019/CHEMBL4808148
Homo sapiens Purine nucleoside phosphorylase Inhibition 8.0 % 10.1016/s0960-894x(02)00064-1
Homo sapiens Purine nucleoside phosphorylase Inhibition 11.0 % 10.1016/s0960-894x(02)00064-1
Homo sapiens Purine nucleoside phosphorylase Inhibition 22.0 % 10.1016/s0960-894x(02)00064-1
Homo sapiens Purine nucleoside phosphorylase Inhibition 28.0 % 10.1016/s0960-894x(02)00064-1
Homo sapiens Purine nucleoside phosphorylase Ki 1800000.0 nM 10.1016/s0960-894x(02)00064-1
Homo sapiens Purine nucleoside phosphorylase Ki 2000000.0 nM 10.1016/s0960-894x(02)00064-1
Leishmania infantum Leishmania infantum IC50 6660.0 nM 10.1021/acs.jmedchem.1c00135
Leishmania tropica Leishmania tropica ED50 76.0 uM 10.1021/jm00375a006
Mus musculus L1210 ILS 2.0 None 10.1021/jm00142a009
Mus musculus L1210 Toxicity nan None 10.1021/jm00142a009
Mus musculus Peritoneal macrophage CC50 64000.0 nM 10.1021/acs.jmedchem.1c00135
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.09 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -5.55 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.0 % 10.6019/CHEMBL4495565
Trypanosoma cruzi Trypanosoma cruzi IC50 7180.0 nM 10.1021/acs.jmedchem.1c00135
None ADMET Ratio CC50/IC50 9.0 None 10.1021/acs.jmedchem.1c00135
None ADMET Ratio CC50/IC50 10.0 None 10.1021/acs.jmedchem.1c00135
None ADMET Toxic level 0.005 M 10.1021/jm00375a006
None Unchecked CC50 64000.0 nM 10.1021/acs.jmedchem.1c00135

Metabolism Information