2-chloroadenosine-5-triphosphate   Click here for help

GtoPdb Ligand ID: 1716

Abbreviated name: 2-ClATP
Synonyms: 2-chloro-ATP
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 17
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 308.56
Molecular weight 540.96
XLogP -4.82
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1nc(Cl)nc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N
InChI InChI=1S/C10H15ClN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChI Key RNGCVFCOKZEZFL-UUOKFMHZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms Click here for help
2-chloro-ATP
Database Links Click here for help
ChEMBL Ligand CHEMBL1368696
GtoPdb PubChem SID 135649697
PubChem CID 162565
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