Ap5a   Click here for help

GtoPdb Ligand ID: 5453

Synonyms: diadenosine pentaphosphate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 30
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 543.7
Molecular weight 910.98
XLogP -8.82
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[O-])OCC2OC(C(C2O)O)n2cnc3c2ncnc3N)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES OC1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[O-])OC[C@H]2O[C@H](C(C2O)O)n2cnc3c2ncnc3N)O[C@H](C1O)n1cnc2c1ncnc2N
InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-57(44,52-56(42,43)51-55(40,41)50-54(38,39)49-53(35,36)37)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,38,39)(H,40,41)(H,42,43)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/p-5/t7-,8-,11?,12?,13?,14?,19-,20-,57?/m1/s1
InChI Key DZDFIEYYTZFGFQ-ICIWVTHHSA-I
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{[bis({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy}[({[(phosphonatooxy)phosphinato]oxy}phosphinato)oxy]phosphinate
Synonyms Click here for help
diadenosine pentaphosphate
Database Links Click here for help
CAS Registry No. 41708-91-2
GtoPdb PubChem SID 178102103
PubChem CID 57468154
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