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
ChEMBL Ligand CHEMBL2390988
GtoPdb PubChem SID 135651465
PubChem CID 196416
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