Molecule

Ap5A

AlkaPlorer ID: AK091215

Synonym: None

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

Structure

SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=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

InChI: InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChIKey: OIMACDRJUANHTJ-XPWFQUROSA-N

Reference

A comprehensive genome‐scale reconstruction of <i>Escherichia coli</i> metabolism—2011

PubChem CID: 440210

CAS: 41708-91-2

LOTUS: LTS0213592

NPASS: NPC324198

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 916.37

TPSA？: 480.50000000000006

MolLogP？: -2.3293999999999992

Number of H-Donors: 11

Number of H-Acceptors: 27

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
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 P2Y1	EC50	760.0	nM	10.1021/jm400197m
Homo sapiens	Purinergic receptor P2Y11	EC50	nan	None	10.1021/jm400197m
Homo sapiens	Purinergic receptor P2Y2	EC50	nan	None	10.1021/jm050955y
Rattus norvegicus	Adenylate kinase 2	Ki	280.0	nM	10.1021/jm00348a006
Rattus norvegicus	Adenylate kinase 2	Ki	300.0	nM	10.1021/jm00348a006
Rattus norvegicus	Adenylate kinase 3 alpha like 1	Ki	300.0	nM	10.1021/jm00348a006
Rattus norvegicus	PC-12	IC50	29000.0	nM	10.1021/jm400197m
Rattus norvegicus	Purinergic receptor P2Y1	EC50	5000.0	nM	10.1021/jm050955y
None	ADMET	Stability	nan	%	10.1021/jm2013198
None	NON-PROTEIN TARGET	IC50	60000.0	nM	10.1021/jm400197m
None	NON-PROTEIN TARGET	IC50	75000.0	nM	10.1021/jm400197m
None	No relevant target	Stability	nan	%	10.1039/C8MD00149A
None	Unchecked	Ki	260.0	nM	10.1021/jm00348a006

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT022135	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=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	RXN-10774
AKRT022136	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=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	RXN-10966
AKRT022137	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=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)OP(=O)(O)O)[C@@H](O)[C@H]1O	RXN-10966
AKRT022138	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=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)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	RXN-10774