BzATP   Click here for help

GtoPdb Ligand ID: 1757

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 6
Rotatable bonds 13
Topological polar surface area 331.7
Molecular weight 715.05
XLogP -1.95
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(OC1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
InChI Key AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-(benzoyl)benzoate
Database Links Click here for help
CAS Registry No. 81790-82-1 (source: Scifinder)
ChEBI CHEBI:34316
ChEMBL Ligand CHEMBL2407634
GtoPdb PubChem SID 135651449
PubChem CID 115205
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