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Adenosine Triphosphate
CAS: 56-65-5 | C10H16N5O13P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-65-5
Molecular Formula:
C10H16N5O13P3
Molecular Mass:
507.18 g/mol
Names and Synonyms:
Adenosine Triphosphate
Adenosine 5′-(tetrahydrogen triphosphate)
Adenosine 5′-triphosphate
Adenosine triphosphate
Adenosine 5′-triphosphoric acid
Atipi
ATP (nucleotide)
5′-ATP
Atriphos
Striadyne
Triphosphoric acid adenosine ester
Adenylpyrophosphoric acid
Adetol
Triadenyl
Adephos
Triphosphaden
Adynol
Glucobasin
ATP
Cardenosine
Adenosine, 5′-(tetrahydrogen triphosphate)
Fosfobion
Myotriphos
Phosphobion
5: PN: WO2010069064 FIGURE: 3A claimed sequence
Adenosine-5′-triphosphate
Identifiers:
SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.18 g/mol | CAS Common Chemistry |
| 507.1820000000001 g/mol | RDKit | |
| 506.9957454619998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adenosine_triphosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N | CAS Common Chemistry |
| Name | 5′-ATP | CAS Common Chemistry |
| Adenosine triphosphate | CAS Common Chemistry | |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 279.13 Ų | RDKit |
| LogP | -1.629000000000001 | RDKit |
| Molar Refractivity | 95.4757 | RDKit |
