ATPγS   

GtoPdb Ligand ID: 1714

Synonyms: adenosine 5'-(3-thio)triphosphate | ATPgammaS
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 334.9
Molecular weight 518.94
XLogP -3.58
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1
InChI Key NLTUCYMLOPLUHL-KQYNXXCUSA-J
Classification
Compound class Synthetic organic
IUPAC Name
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (dioxidophosphinothioyloxy-oxidophosphoryl) phosphate
Synonyms
adenosine 5'-(3-thio)triphosphate | ATPgammaS
Database Links
CAS Registry No. 35094-46-3 (source: Scifinder)
GtoPdb PubChem SID 135651447
PubChem CID 44123300
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