2',3'-Dialdehyde ATP
Basic information
- CAS
54970-91-1- Standard SMILES
Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O- InChIKey
ZOSTZYMLOPBGQI-NKWVEPMBSA-N- Molecular formula
- C10H14N5O13P3
- Average molar mass
- 505.17 g/mol
- Monoisotopic mass
- 504.98009651
Overview
RN given refers to (R-(R*,R*))-isomer; OATP also stands for organic anion-transporting polypeptides
Names & identifiers
- Preferred name
- 2',3'-Dialdehyde ATP
- IUPAC
- [[(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
- English name
- 2',3'-dialdehyde ATP
- Molecular formula
- C10H14N5O13P3
- Molecular weight
- 505.17
Names & synonyms
2',3'-dialdehyde ATPATP DialdehydeOxo-ATPDial-ATP54970-91-1DTXSID70203506Adenosine 5'-triphosphate 2',3',-dialdehydeRefChem:80024DTXCID30125997triphosphoric acid P-2-(1-(6-amino-9H-purin-9-yl)-2-oxoethoxy-3-oxopropyl) esteroATPOxidised ATP
Show more names
Triphosphoric acid, P-[(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] ester
CHEMBL42852222'3'-dialdehyde of ATP[[(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphateorb1740369SCHEMBL29353362GTPL11234BDBM50637576T69111
Database identifiers
- CAS
54970-91-1- PubChem CID
- 5486828
- DTXSID
DTXSID70203506- ChEMBL
CHEMBL4285222- Nikkaji
- J413.081B
Properties
Computed structural properties
- XLogP
- -5.1
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 796
Physicochemical properties
- Boiling point
- 827.4 · 827.4±75.0 °C(Predicted)
- Density
- 2.28 · 2.28±0.1 g/cm3(Predicted)
- pka
- 0.78 · 0.78±0.50(Predicted)
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.
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Compound notes
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