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name Structure Reference Source Properties Activities Metabolism

(2R,3R,4S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

AlkaPlorer ID: AK044748

Synonym: None

IUPAC Name: (2R,3R,4S,5R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Structure

SMILES: OC[C@H]1O[C@@H](N2C=NC3=C(NCC4=CC=CO4)N=CN=C32)[C@H](O)[C@@H]1O

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InChI: InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

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InChIKey: CAGLGYNQQSIUGX-SDBHATRESA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Cocos nucifera Cocos Arecaceae Arecales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 347.3310000000001

TPSA？: 138.69

MolLogP？: -0.3571000000000001

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Enterovirus A71 Enterovirus A71 EC50 1400.0 nM 10.1016/j.ejmech.2016.01.036
Homo sapiens Adenosine A2 receptor MPR 0.06 None 10.1021/jm00156a016
Homo sapiens Adenosine A3 receptor Ki 22.0 nM 10.1021/jm800205c
Homo sapiens Caco-2 GI50 45600.0 nM 10.1021/jm800205c
Homo sapiens Cellular tumor antigen p53 Potency 15848.9 nM None
Homo sapiens Cellular tumor antigen p53 Potency 25118.9 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 35481.3 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3G Potency 22387.2 nM None
Homo sapiens Equilibrative nucleoside transporter 1 IC50 36307.81 nM 10.1016/j.bmc.2008.01.044
Homo sapiens Geminin Potency 5804.8 nM None
Homo sapiens Geminin Potency 9200.0 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 5011.9 nM None
Homo sapiens HepG2 Potency 8912.5 nM None
Homo sapiens HT-29 GI50 60200.0 nM 10.1021/jm800205c
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 5804.8 nM None
Homo sapiens K562 GI50 3300.0 nM 10.1021/jm800205c
Homo sapiens MCF7 GI50 45600.0 nM 10.1021/jm800205c
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 5623.4 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 8199.5 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 15848.9 nM None
Homo sapiens Paired box protein Pax-8 AC50 2250.0 nM None
Homo sapiens Parathyroid hormone receptor Potency 125892.5 nM None
Homo sapiens Phosphoglycerate kinase IC50 nan nM 10.1021/jm000287a
Homo sapiens RD CC50 7800.0 nM 10.1016/j.ejmech.2016.01.036
Homo sapiens Serine/threonine-protein kinase PINK1, mitochondrial Activity nan None 10.1021/acs.jmedchem.6b01897
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 114.71 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 112.05 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 25118.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2059.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2113.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2310.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2660.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 5173.5 nM None
Rattus norvegicus Adenosine A1 receptor Ki 236.0 nM 10.1021/jm00007a014
Rattus norvegicus Adenosine A2a receptor Ki 129.0 nM 10.1021/jm00007a014
Rattus norvegicus Adenosine A3 receptor Ki 742.0 nM 10.1021/jm00007a014
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
Tick-borne encephalitis virus Tick-borne encephalitis virus EC50 50000.0 nM 10.1016/j.bmcl.2017.01.040
Tick-borne encephalitis virus Tick-borne encephalitis virus Inhibition nan % 10.1016/j.bmcl.2017.01.040
None ADMET k' 0.85 None 10.1021/jm00156a016
None NON-PROTEIN TARGET AbsAC35_uM 12.1 uM None
None Platelet IC50 41160.0 nM 10.1016/j.bmcl.2014.10.080
None Unchecked AbsAC35 4.99 uM None
None Unchecked AbsAC35_uM 3.68 uM None
None Unchecked AbsAC40_uM 7.4 uM None
None Unchecked CC50 nan None 10.1016/j.bmcl.2017.01.040
None Unchecked Max_Activity 26.0 uM None
None Unchecked Potency 354.8 nM None
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 6513.1 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 23109.3 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Ratio CC50/EC50 5.6 None 10.1016/j.ejmech.2016.01.036

Metabolism Information