dATP   

GtoPdb Ligand ID: 1760

Synonyms: deoxyadenosine triphosphate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 6
Rotatable bonds 8
Topological polar surface area 288.33
Molecular weight 491
XLogP -4.93
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChI Key SUYVUBYJARFZHO-RRKCRQDMSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms
deoxyadenosine triphosphate
Database Links
BindingDB Ligand 50118233
CAS Registry No. 1927-31-7 (source: Scifinder)
ChEBI CHEBI:16284
ChEMBL Ligand CHEMBL335538
GtoPdb PubChem SID 135651464
PubChem CID 15993
RCSB PDB Ligand DTP
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Wikipedia Deoxyadenosine_triphosphate