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Molecule
Adenosine 5′-(Trihydrogen Diphosphate), Trilithium Salt
CAS: 31008-64-7 · C10H15Li3N5O10P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31008-64-7
- Molecular Formula
- C10H15Li3N5O10P2
- Molecular Mass
- 448.03 g/mol
Identifiers
CAS Registry Number
31008-64-7
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Li].[Li].[Li]
InChI Key
BEMWLBCUEASSKZ-MSQVLRTGSA-N
InChI
InChI=1S/C10H15N5O10P2.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1
Names and Synonyms
- Adenosine 5′-(Trihydrogen Diphosphate), Trilithium Salt Synonym
- Adenosine 5′-(trihydrogen diphosphate), trilithium salt Synonym
- Adenosine 5′-(trihydrogen pyrophosphate), trilithium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.03 g/mol | CAS Common Chemistry |
| 448.07742858999984 g/mol | RDKit | |
| 448.026 g/mol | RDKit | |
| 451.05 g/mol | chempirical lib | |
| Canonical SMILES | [Li].O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5O10P2.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BEMWLBCUEASSKZ-MSQVLRTGSA-N | CAS Common Chemistry |
| Name | Adenosine 5′-(trihydrogen diphosphate), trilithium salt | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 232.59999999999997 Ų | RDKit |
| 232.6 Ų | RDKit | |
| LogP | -2.8883999999999994 | RDKit |
| -2.8884 | RDKit | |
| Molar Refractivity | 101.82740000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 448.02599999999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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.
External Resources
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MW = 448.03 g/mol. Edit any field — others recompute live.
