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35788-21-7

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Basic Information
CAS No.: 35788-21-7
Name: adenosine 5'-carboxamide
Article Data: 7
Molecular Structure:
Molecular Structure of 35788-21-7 (adenosine 5'-carboxamide)
Formula: C12H22 Co O14
Molecular Weight: 280.243
Synonyms: Cobalt,bis(D-gluconato-O1,O2)-, (T-4)-; D-Gluconic acid, cobalt complex; Cobalt(2+)gluconate
Density: 2.24g/cm3
Boiling Point: 800.8°Cat760mmHg
Flash Point: 438.1°C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 162.40000
LogP: -1.20550
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Chemistry

The Molecular Structure of  Adenosine-5'-carboxamide (CAS NO.35788-21-7 ):
Molecular Formula: C10H12N6O4
Molecular Weight: 280.240080 g/mol
IUPAC: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
Classification: Drug / Therapeutic Agent
Nominal Mass: 280 Da
Average Mass: 280.2401 Da
Monoisotopic Mass: 280.092003 Da 
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -1.2
ACD/LogD (pH 7.4): -1.2
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 5.25
ACD/KOC (pH 7.4): 5.33
Polar Surface Area: 94.84Å2
Index of Refraction: 1.985
Molar Refractivity: 61.87 cm3
Molar Volume: 124.9 cm3
Surface Tension: 127.6 dyne/cm
Density: 2.24 g/cm3
Flash Point: 438.1 °C
Enthalpy of Vaporization: 122.1 kJ/mol
Boiling Point: 800.8 °C at 760 mmHg
Vapour Pressure: 4.64E-27 mmHg at 25°C 
InChI:InChI=1/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
Smiles:O1[C@@H]([C@H]([C@H]([C@@H]1n1c2c(c(N)ncn2)nc1)O)O)C(=O)N

Toxicity Data With Reference

1.    

orl-mus LD50:50 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'-carboxamide (CAS NO.35788-21-7 ) is also called as BRN 0627741 ; NSC 144697 ; beta-D-1-(6-Amino-9H-purin-9-yl)-1-deoxyribofuranuronamide ; Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-, beta-D- ; beta-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy- .