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57872-80-7

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Basic Information
CAS No.: 57872-80-7
Name: (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name)
Article Data: 5
Molecular Structure:
Molecular Structure of 57872-80-7 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name))
Formula: C13H18N6O4
Molecular Weight: 322.324
Density: 1.78g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
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Chemistry

The Molecular Structure of Adenosine-5'-(N-propyl)carboxamide (CAS NO.57872-80-7):
Molecular Formula: C13H18N6O4 
Molecular Weight: MW: 322.319820 g/mol
IUPAC: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
Nominal Mass: 322 Da
Average Mass: 322.3198 Da
Monoisotopic Mass: 322.138953 Da 
Classification: Drug / Therapeutic Agent
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.04
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 25.02
ACD/KOC (pH 7.4): 25.39
Polar Surface Area: 94.84Å2
Index of Refraction: 1.794
Molar Refractivity: 76.65 cm3
Molar Volume: 180.2 cm3
Surface Tension: 81 dyne/cm
Density: 1.78 g/cm3
Smiles:O[C@@H]1[C@H](O[C@H](n2cnc3c(ncnc23)N)[C@@H]1O)C(NCCC)=O

Toxicity Data With Reference

1.    

orl-mus LD50:200 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 23 (1980),313.
2.    

ipr-mus LD50:5 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 23 (1980),313.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Adenosine-5'-(N-propyl)carboxamide (CAS NO.57872-80-7) is also called as 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide ; BRN 0582860 ; Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-propyl- .