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Molecule
2-Aminoadenosine
CAS: 2096-10-8 · C10H14N6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2096-10-8
- Molecular Formula
- C10H14N6O4
- Molecular Mass
- 282.26 g/mol
Identifiers
CAS Registry Number
2096-10-8
SMILES
N=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH]1
InChI Key
ZDTFMPXQUSBYRL-UUOKFMHZSA-N
InChI
InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- 2-Aminoadenosine Synonym
- Adenosine, 2-amino- Synonym
- 9H-Purine, 2,6-diamino-9-β-D-ribofuranosyl- Synonym
- 2-Aminoadenosine Synonym
- 2,6-Diaminopurine riboside Synonym
- 9-β-Ribosyl-2,6-diaminopurine Synonym
- 2,6-Diaminopurine ribonucleoside Synonym
- 9H-Purine-2,6-diamine, 9-β-D-ribofuranosyl- Synonym
- 2,6-Diaminonebularine Synonym
- 2,6-Diaminopurinosine Synonym
- 2,6-Diamino-9-β-D-ribofuranosylpurine Synonym
- NSC 7363 Synonym
- 18: PN: US7015315 PAGE: 27 claimed sequence Synonym
- 2-(2,6-Diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol Synonym
- 5-(2,6-Diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.26 g/mol | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC(=NC32)N)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDTFMPXQUSBYRL-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 248 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Aminoadenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.29000000000002 Ų | RDKit |
| 166.29 Ų | RDKit | |
| LogP | -2.5674299999999994 | RDKit |
| -2.5674 | RDKit | |
| Molar Refractivity | 65.15520000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 282.107652928 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 = 282.26 g/mol. Edit any field — others recompute live.
