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Molecule
Adenosine Triphosphate
CAS: 56-65-5 · C10H16N5O13P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-65-5
- Molecular Formula
- C10H16N5O13P3
- Molecular Mass
- 507.18 g/mol
Identifiers
CAS Registry Number
56-65-5
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI Key
ZKHQWZAMYRWXGA-KQYNXXCUSA-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
Names and Synonyms
- Adenosine Triphosphate Synonym
- Adenosine 5′-(tetrahydrogen triphosphate) Synonym
- Adenosine 5′-triphosphate Synonym
- Adenosine triphosphate Synonym
- Adenosine 5′-triphosphoric acid Synonym
- Atipi Synonym
- ATP (nucleotide) Synonym
- 5′-ATP Synonym
- Atriphos Synonym
- Striadyne Synonym
- Triphosphoric acid adenosine ester Synonym
- Adenylpyrophosphoric acid Synonym
- Adetol Synonym
- Triadenyl Synonym
- Adephos Synonym
- Triphosphaden Synonym
- Adynol Synonym
- Glucobasin Synonym
- ATP Synonym
- Cardenosine Synonym
- Adenosine, 5′-(tetrahydrogen triphosphate) Synonym
- Fosfobion Synonym
- Myotriphos Synonym
- Phosphobion Synonym
- 5: PN: WO2010069064 FIGURE: 3A claimed sequence Synonym
- Adenosine-5′-triphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.18 g/mol | CAS Common Chemistry |
| 507.1820000000001 g/mol | RDKit | |
| 507.182 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 |
| 13 | 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 |
| -1.629 | RDKit | |
| Molar Refractivity | 95.4757 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 506.9957454619998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 507.18 g/mol. Edit any field — others recompute live.
