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Molecule
2-Amino-2′-Deoxyadenosine
CAS: 4546-70-7 · C10H14N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4546-70-7
- Molecular Formula
- C10H14N6O3
- Molecular Mass
- 266.26 g/mol
Identifiers
CAS Registry Number
4546-70-7
SMILES
N=c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(N)[nH]1
InChI Key
NOLHIMIFXOBLFF-KVQBGUIXSA-N
InChI
InChI=1S/C10H14N6O3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5+,6+/m0/s1
Names and Synonyms
- 2-Amino-2′-Deoxyadenosine Systematic Name
- 9H-Purine, 2,6-diamino-9-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- Adenosine, 2-amino-2′-deoxy- Synonym
- 2-Amino-2′-deoxyadenosine Synonym
- 2,6-Diamino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purine Synonym
- 2,6-Diaminopurine deoxyriboside Synonym
- 2,6-Diamino-9-(2′-deoxy-β-D-ribofuranosyl)purine Synonym
- 2-Amino-2′-desoxyadenosine Synonym
- NSC 104303 Synonym
- 2,6-Diaminopurine-2′-deoxyriboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.26 g/mol | CAS Common Chemistry |
| 266.26099999999997 g/mol | RDKit | |
| 266.261 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC(=NC32)N)N)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N6O3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NOLHIMIFXOBLFF-KVQBGUIXSA-N | CAS Common Chemistry |
| Name | 2-Amino-2′-deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.06 Ų | RDKit |
| LogP | -1.538229999999999 | RDKit |
| -1.5382 | RDKit | |
| Molar Refractivity | 63.765400000000014 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 266.112738308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 266.26 g/mol. Edit any field — others recompute live.
