-
Name
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N,N-dimethyltetrahydrofuran-2-carboxamide (non-preferred name)
- EINECS
- CAS No. 39491-47-9
- Article Data3
- CAS DataBase
- Density 1.81g/cm3
- Solubility
- Melting Point
- Formula C12H16N6O4•H2O
- Boiling Point 687.7°Cat760mmHg
- Molecular Weight 326.36
- Flash Point 369.7°C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-(6-amino-purin-9-yl)-β-D-1-deoxy-ribofuranuronic acid dimethylamide;ADENOSINE-5'-(N,N-DIMETHYL)CARBOX AMIDE HYDRATE;5'-N,N-dimethylcarboxamidoadenosine;
- PSA 139.62000
- LogP -1.30290
Adenosine-5'-(N,N-dimethyl)carboxamide hydrate Chemical Properties
The Molecular Structure of Adenosine-5'-(N,N-dimethyl)carboxamide hydrate (CAS NO.39491-47-9):
Molecular Formula: C12H16N6O4
Molecular Weight: 308.293240 g/mol
IUPAC: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
Classification: Drug / Therapeutic Agent
Density: 1.81 g/cm3
Flash Point: 369.7 °C
Enthalpy of Vaporization: 105.89 kJ/mol
Boiling Point: 687.7 °C at 760 mmHg
Vapour Pressure: 7.4E-20 mmHg at 25°C
Nominal Mass: 308 Da
Average Mass: 308.2932 Da
Monoisotopic Mass: 308.123303 Da
ACD/LogP: -0.71
Polar Surface Area: 94.84Å2
Index of Refraction: 1.805
Molar Refractivity: 72.76 cm3
Molar Volume: 169.3 cm3
Surface Tension: 81.6 dyne/cm
Smiles: O[C@@H]1[C@@H]([C@H](O[C@H]1n1cnc2c(ncnc12)N)C(N(C)C)=O)O
Adenosine-5'-(N,N-dimethyl)carboxamide hydrate Toxicity Data With Reference
| 1. | orl-mus LD50:1000 mg/kg | JMCMAR Journal of Medicinal Chemistry. 23 (1980),313. | ||
| 2. | ipr-mus LD50:50 mg/kg | JMCMAR Journal of Medicinal Chemistry. 23 (1980),313. |
Adenosine-5'-(N,N-dimethyl)carboxamide hydrate Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
Adenosine-5'-(N,N-dimethyl)carboxamide hydrate Specification
Adenosine-5'-(N,N-dimethyl)carboxamide hydrate (CAS NO.39491-47-9) is also called as 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N,N-dimethylribofuranuronamide hydrate ; Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N,N-dimethyl-, hydrate .
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