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Atp Disodium
CAS: 987-65-5 | C10H16N5Na2O13P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
987-65-5
Molecular Formula:
C10H16N5Na2O13P3
Molecular Mass:
553.16 g/mol
Names and Synonyms:
Atp Disodium
Adenosine 5′-(tetrahydrogen triphosphate), sodium salt (1:2)
Adenosine 5′-(tetrahydrogen triphosphate), disodium salt
ATP disodium salt
Disodium ATP
Adenosine 5′-triphosphate disodium salt
Disodium adenosine 5′-triphosphate
Sodium ATP
Disodium dihydrogen ATP
ATP disodium
Disodium adenosine triphosphate
Adenosine triphosphate disodium salt
NSC 20268
Disodium adenosine-5′-triphosphoric acid
Adenosine triphosphate disodium
Disodium [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
Disodium [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Adetphos
Identifiers:
SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na]
InChI:
InChI=1S/C10H16N5O13P3.2Na/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 | 553.16 g/mol | CAS Common Chemistry |
| 553.162 g/mol | RDKit | |
| 552.9752840219998 g/mol | RDKit | |
| Canonical SMILES | [Na].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/C10H16N5O13P3.2Na/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=JKYGVJWBJHEUKA-IDIVVRGQSA-N | CAS Common Chemistry |
| Name | ATP disodium | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 | -2.3906000000000005 | RDKit |
| Molar Refractivity | 106.98370000000001 | RDKit |
