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Molecule
Adenosine 5′-(Trihydrogen Diphosphate), 2′-Deoxy-, Sodium Salt (1:2)
CAS: 72003-83-9 · C10H15N5Na2O9P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72003-83-9
- Molecular Formula
- C10H15N5Na2O9P2
- Molecular Mass
- 457.18 g/mol
Identifiers
CAS Registry Number
72003-83-9
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1.[Na].[Na]
InChI Key
PMCITFSCGIPAKY-OJSHLMAWSA-N
InChI
InChI=1S/C10H15N5O9P2.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1
Names and Synonyms
- Adenosine 5′-(Trihydrogen Diphosphate), 2′-Deoxy-, Sodium Salt (1:2) Synonym
- Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2) Synonym
- Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.18 g/mol | CAS Common Chemistry |
| 457.1840000000001 g/mol | RDKit | |
| 457.184 g/mol | RDKit | |
| 459.2 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5O9P2.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PMCITFSCGIPAKY-OJSHLMAWSA-N | CAS Common Chemistry |
| Name | Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.36999999999995 Ų | RDKit |
| 212.37 Ų | RDKit | |
| LogP | -1.4784000000000006 | RDKit |
| -1.4784 | RDKit | |
| Molar Refractivity | 94.68360000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 457.0140388799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 457.18 g/mol. Edit any field — others recompute live.
