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Molecule
Aminonucleoside
CAS: 58-60-6 · C12H18N6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-60-6
- Molecular Formula
- C12H18N6O3
- Molecular Mass
- 294.32 g/mol
Identifiers
CAS Registry Number
58-60-6
SMILES
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChI Key
RYSMHWILUNYBFW-GRIPGOBMSA-N
InChI
InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1
Names and Synonyms
- Aminonucleoside Common Name
- Adenosine, 3′-amino-3′-deoxy-N,N-dimethyl- Synonym
- 3′-Amino-3′-deoxy-N,N-dimethyladenosine Synonym
- SAN Synonym
- Stylomycin aminonucleoside Synonym
- Aminonucleoside Synonym
- Puromycin, aminonucleoside Synonym
- 9-(3-Amino-3-deoxy-β-D-ribofuranosyl)-6-(dimethylamino)-9H-purine Synonym
- 6-(Dimethylamino)-9-(3-amino-3-deoxy-β-D-ribofuranosyl)purine Synonym
- Aminonucleoside puromycin Synonym
- 3′-Amino-3′-deoxy-N6,N6-dimethyladenosine Synonym
- 6-Dimethylamino-9-(3-amino-3-deoxyribosyl)purine Synonym
- NSC 3056 Synonym
- PANS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.32 g/mol | CAS Common Chemistry |
| 294.315 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYSMHWILUNYBFW-GRIPGOBMSA-N | CAS Common Chemistry |
| Melting Point | 215-216 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Aminonucleoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.55000000000001 Ų | RDKit |
| 122.55 Ų | RDKit | |
| 118.81 Ų | chempirical lib | |
| LogP | -1.5297999999999983 | RDKit |
| -1.5298 | RDKit | |
| Molar Refractivity | 74.62800000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 294.14403843599996 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 = 294.32 g/mol. Edit any field — others recompute live.
