Bioactive Compound Details

BioIDbio199738
NameNone
ChEMBL IDCHEMBL611285
Molecular FormulaC16H28N5O13P3S
Molecular Weight623.41
Molecular Weight (Monoisotopic)623.0617
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
Synonyms2-(Hexylthio)-Adenosinetriphosphate
SmilesCCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InchiInChI=1S/C16H28N5O13P3S/c1-2-3-4-5-6-38-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(32-15)7-31-36(27,28)34-37(29,30)33-35(24,25)26/h8-9,11-12,15,22-23H,2-7H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
Inchi KeyXQBNYWRZZXSFQQ-FJFSNTMWSA-N
Molecular SpeciesACID
Targets4.0
Bioactivities8.0
Np Likeness Score0.71
Records Key['5a', '8 (2-(5-hexylthio-)ATP)']
Records Name['(2-hexylthio-ATP)2-hexylthio-Adenosinetriphosphate', '2-(hexylthio)-Adenosinetriphosphate']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure