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Ap3A

AlkaPlorer ID: AK029819

Synonym: None

IUPAC Name: bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

Structure

SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

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InChI: InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

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InChIKey: QCICUPZZLIQAPA-XPWFQUROSA-N

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Reference

PubChem CID: 165381

CAS: 5959-90-0

LOTUS: LTS0089364

NPASS: NPC326529

Properties Information

Molecule Weight: 756.412

TPSA？: 387.44

MolLogP？: -2.5633999999999992

Number of H-Donors: 9

Number of H-Acceptors: 23

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Bis(5'-adenosyl)-triphosphatase Drug degradation 9810.0 pmol/min 10.1016/j.bmc.2016.08.027
Homo sapiens Bis(5'-adenosyl)-triphosphatase Inhibition 50.0 % 10.1021/acs.jmedchem.1c00874
Homo sapiens Bis(5'-adenosyl)-triphosphatase Kcat 73.0 /s 10.1016/j.bmc.2016.08.027
Homo sapiens Bis(5'-adenosyl)-triphosphatase Kcat/Km 3.8 10'7/M/s 10.1016/j.bmc.2016.08.027
Homo sapiens Bis(5'-adenosyl)-triphosphatase Km 1900.0 nM 10.1016/j.bmc.2016.08.027
Homo sapiens Diphosphoinositol polyphosphate phosphohydrolase 1 Activity nan None 10.1039/C8MD00149A
Homo sapiens Diphosphoinositol polyphosphate phosphohydrolase 2 Activity nan None 10.1039/C8MD00149A
Homo sapiens Diphosphoinositol polyphosphate phosphohydrolase 3-alpha Activity nan None 10.1039/C8MD00149A
Homo sapiens Diphosphoinositol polyphosphate phosphohydrolase 3-beta Activity nan None 10.1039/C8MD00149A
Homo sapiens Purinergic receptor P2Y2 EC50 nan None 10.1021/jm050955y
Mus musculus Eukaryotic translation initiation factor 4E Ka 0.0095 /uM 10.1016/j.bmcl.2013.05.001
Rattus norvegicus Purinergic receptor P2Y1 EC50 60.0 nM 10.1021/jm050955y
None ADMET Activity 88.7 % 10.1016/j.bmc.2011.06.028
None ADMET Activity 95.0 % 10.1016/j.bmc.2011.06.028
None ADMET Drug degradation 22.0 % 10.1021/jm2013198
None ADMET Stability 95.0 % 10.1016/j.bmc.2011.06.028
None No relevant target Stability nan % 10.1039/C8MD00149A
None Unchecked Ratio 0.15 None 10.1016/j.bmcl.2013.05.001

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT021791 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O RXN0-5209
AKRT022120 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O R00187
AKRT022121 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT022122 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O R00187
AKRT022123 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O None
AKRT022124 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O enzymemap_49007