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Molecule
Adenosine
CAS: 58-61-7 · C10H13N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-61-7
- Molecular Formula
- C10H13N5O4
- Molecular Mass
- 267.25 g/mol
Identifiers
CAS Registry Number
58-61-7
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
OIRDTQYFTABQOQ-KQYNXXCUSA-N
InChI
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Names and Synonyms
- Adenosine Common Name
- Adenosine Synonym
- Adenine riboside Synonym
- 9-β-D-Ribofuranosyladenine Synonym
- β-D-Adenosine Synonym
- 9H-Purin-6-amine, 9-β-D-ribofuranosyl- Synonym
- β-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy- Synonym
- β-D-Ribofuranoside, adenine-9 Synonym
- β-Adenosine Synonym
- Boniton Synonym
- Myocol Synonym
- Nucleocardyl Synonym
- Sandesin Synonym
- Riboadenosine Synonym
- 9-β-D-Ribofuranosyl-9H-purin-6-amine Synonym
- D-Adenosine Synonym
- Adenocard Synonym
- Adenoscan Synonym
- Adrekar Synonym
- Adenocor Synonym
- NSC 7652 Synonym
- 24: PN: WO2007053194 SEQID: 49 claimed sequence Synonym
- 26: PN: WO2007053194 SEQID: 49 claimed sequence Synonym
- 27: PN: WO2007053194 SEQID: 49 claimed sequence Synonym
- Adenogesic Synonym
- NQZ-012 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.245 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N | CAS Common Chemistry |
| Melting Point | 235.5 °C | CAS Common Chemistry |
| Name | Adenosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.54000000000002 Ų | RDKit |
| 139.54 Ų | RDKit | |
| 136.03 Ų | chempirical lib | |
| LogP | -1.9800000000000006 | RDKit |
| -1.98 | RDKit | |
| Molar Refractivity | 62.744800000000026 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 267.096753896 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.
External Resources
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MW = 267.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O4.
