ATP
Athanor · official
C10H16N5O13P3 · 507.18 g/mol
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Also called adenosine triphosphate, energy currency, adenosine 5'-triphosphate
Names and identifiers
- IUPAC name
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- Synonyms
- adenosine triphosphate, energy currency, adenosine 5'-triphosphate
+ 38 more
Adenosine triphosphate, Triphosphaden, Myotriphos, Triadenyl, Glucobasin, Adetol, Adynol, Atipi, Adephos, Adenosine 5'-(tetrahydrogen triphosphate), Adenylpyrophosphoric acid, 5'-Atp, Adenosine 5'-triphosphoric acid, Triphosphoric acid adenosine ester, DTXSID6022559, adenosine 5' triphosphate, adenylpyrophosphate, 8L70Q75FXE, CHEBI:15422, DTXCID302559, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate, Chromium Adenosine Triphosphate, Magnesium Adenosine Triphosphate, CaATP, CrATP, (((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate, ATP MgCl2, ATP-MgCl2, RefChem:553011, Cr(H2O)4 ATP, 200-283-2, Adenosine 5'-triphosphate, Striadyne, adenosine-5'-triphosphate, Atriphos, Triphosaden, ATP (nucleotide), Adenosintriphosphorsaeure
- Molecular formula
- C10H16N5O13P3
- Empirical formula
- C10H16N5O13P3
- Molecular weight
- 507.18 g/mol
- Exact mass
- 506.99575
- CAS number
- 56-65-5
- PubChem CID
- 5957
- Canonical SMILES
- C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
- Isomeric SMILES
- C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
- InChI
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- InChIKey
- ZKHQWZAMYRWXGA-KQYNXXCUSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 31
- Rings
- 3
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0.5
- H-bond donors
- 7
- H-bond acceptors
- 13 computed here · PubChem 17
- Rotatable bonds
- 8
- TPSA (Ų)
- 279.1 computed here · PubChem 279
- Formal charge
- 0
- XLogP3
- -5.7 PubChem
- Complexity
- 800 PubChem
- Stereocenters
- 4 defined, 2 undefinedCIP: C11: R · C13: R · P16: undefined · P20: undefined · C28: S · C30: R
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C23.68%
- H3.18%
- N13.81%
- O41.01%
- P18.32%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -1.63 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.65 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.41 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 507.18
- log P ≤ 5 (Crippen): -1.63
- H-bond donors ≤ 5: 7
- H-bond acceptors ≤ 10: 13
Breaks 3 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.[1]
Safety data sheets on the supplier’s page: MuseChem, BenchChem, Ambinter.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 600 MHz · Water)
- 13C NMRHuman Metabolome Database (HMDB) (Bruker · 125 MHz · Water) · Human Metabolome Database (HMDB) (400 MHz · H2O) · SpectraBase
- 31P NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- MS-MSHuman Metabolome Database (HMDB) (n/a · positive) · Human Metabolome Database (HMDB) (Orbitrap · positive) · Human Metabolome Database (HMDB) (Orbitrap · positive) · Human Metabolome Database (HMDB) (Orbitrap · positive) · Human Metabolome Database (HMDB) (Orbitrap · positive) · Human Metabolome Database (HMDB) (Orbitrap · positive)
- LC-MSMassBank Europe (LTQ Orbitrap XL, Thermo Scientific · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (LTQ Orbitrap XL, Thermo Scientific · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (LTQ Orbitrap XL, Thermo Scientific · LC-ESI-ITFT · NEGATIVE) · MassBank of North America (MoNA) (Thermo Q Exactive HF · LC-ESI-QFT · negative) · MassBank of North America (MoNA) (Agilent qTOF 6545 · LC-ESI-QTOF · negative) · MassBank of North America (MoNA) (Agilent qTOF 6545 · LC-ESI-QTOF · negative)
- Other MSMassBank of North America (MoNA) (ESI-QTOF · ESI · negative) · MassBank of North America (MoNA) (ESI-QTOF · ESI · negative) · MassBank of North America (MoNA) (ESI-QTOF · ESI · positive)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.