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Molecule
Adenosine Diphosphate
CAS: 58-64-0 · C10H15N5O10P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-64-0
- Molecular Formula
- C10H15N5O10P2
- Molecular Mass
- 427.20 g/mol
Identifiers
CAS Registry Number
58-64-0
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI Key
XTWYTFMLZFPYCI-KQYNXXCUSA-N
InChI
InChI=1S/C10H15N5O10P2/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 Diphosphate Common Name
- Adenosine 5′-(trihydrogen diphosphate) Synonym
- Adenosine 5′-(trihydrogen pyrophosphate) Synonym
- Adenosine diphosphate Synonym
- Adenosine 5′-pyrophosphate Synonym
- Adenosine 5′-pyrophosphoric acid Synonym
- ADP Synonym
- Adenosine 5′-diphosphate Synonym
- 5′-ADP Synonym
- Adenosine pyrophosphate Synonym
- Adenosine 5′-diphosphoric acid Synonym
- Adenosine, 5′-(trihydrogen diphosphate) Synonym
- ADP (nucleotide) Synonym
- α-ADP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.20 g/mol | CAS Common Chemistry |
| 427.20300000000003 g/mol | RDKit | |
| 427.203 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adenosine_diphosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5O10P2/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=XTWYTFMLZFPYCI-KQYNXXCUSA-N | CAS Common Chemistry |
| Name | 5′-ADP | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | -1.7460000000000009 | RDKit |
| -1.746 | RDKit | |
| -1.7 | chempirical lib | |
| Molar Refractivity | 84.56540000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 427.02941493999987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 427.20 g/mol. Edit any field — others recompute live.
