-
Name
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-hexyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
- EINECS
- CAS No. 57872-78-3
- Article Data3
- CAS DataBase
- Density 1.59g/cm3
- Solubility
- Melting Point
- Formula C16H24N6O4•1/2H2O
- Boiling Point °Cat760mmHg
- Molecular Weight 373.47
- Flash Point °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
- PSA
- LogP
Adenosine-5'-(N-hexyl)carboxamide hemihydrate Chemical Properties
The Molecular Structure of Adenosine-5'-(N-hexyl)carboxamide hemihydrate (CAS NO.57872-78-3):
Molecular Formula: C16H24N6O4
Molecular Weight: 364.399560 g/mol
Classification: Drug / Therapeutic Agent
IUPAC: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-hexyl-3,4-dihydroxyoxolane-2-carboxamide
Nominal Mass: 364 Da
Average Mass: 364.3996 Da
Monoisotopic Mass: 364.185903 Da
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 5.5): 10.33
ACD/BCF (pH 7.4): 10.48
ACD/KOC (pH 5.5): 184.21
ACD/KOC (pH 7.4): 186.89
Polar Surface Area: 94.84Å2
Index of Refraction: 1.722
Molar Refractivity: 90.48 cm3
Molar Volume: 228.4 cm3
Surface Tension: 68.2 dyne/cm
Density: 1.59 g/cm3
Smiles:O[C@H]1[C@@H](O)[C@H](n2cnc3c(ncnc23)N)O[C@@H]1C(NCCCCCC)=O
Adenosine-5'-(N-hexyl)carboxamide hemihydrate Toxicity Data With Reference
| 1. | orl-mus LD50:500 mg/kg | JMCMAR Journal of Medicinal Chemistry. 23 (1980),313. | ||
| 2. | ipr-mus LD50:200 mg/kg | JMCMAR Journal of Medicinal Chemistry. 23 (1980),313. |
Adenosine-5'-(N-hexyl)carboxamide hemihydrate Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
Adenosine-5'-(N-hexyl)carboxamide hemihydrate Specification
Adenosine-5'-(N-hexyl)carboxamide hemihydrate (CAS NO.57872-78-3) is also called as 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-hexylribofuranuronamide hemihydrate ; Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-hexyl-, hemihydrate .
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