oxidised ATP   Click here for help

GtoPdb Ligand ID: 11234

Synonyms: 2',3'-dialdehyde ATP | ATP dialdehyde | oATP | oxo-ATP
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 17
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 302.24
Molecular weight 504.98
XLogP -4.68
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C10H14N5O13P3/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m0/s1
InChI Key ZOSTZYMLOPBGQI-NKWVEPMBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
Synonyms Click here for help
2',3'-dialdehyde ATP | ATP dialdehyde | oATP | oxo-ATP
Database Links Click here for help
CAS Registry No. 54970-91-1 (source: PubChem)
ChEMBL Ligand CHEMBL4285222
GtoPdb PubChem SID 434122294
PubChem CID 5486828
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