dATPαS   Click here for help

GtoPdb Ligand ID: 1715

Synonyms: dATPalphaS
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 6
Rotatable bonds 8
Topological polar surface area 303.35
Molecular weight 506.98
XLogP -2.98
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(OC1COP(=S)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=S)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1
InChI Key CCPIKNHZOWQALM-DLQJRSQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
Synonyms Click here for help
dATPalphaS
Database Links Click here for help
Specialist databases
GPCRdb Ligand dATPalphaS
Other databases
ChEMBL Ligand CHEMBL2390988
GtoPdb PubChem SID 135651465
PubChem CID 196416
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UniChem Connectivity Search for chemical match using the InChIKey CCPIKNHZOWQALM-DLQJRSQOSA-N