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5227-68-9

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Basic Information
CAS No.: 5227-68-9
Name: guanine 7-oxide
Article Data: 3
Molecular Structure:
Molecular Structure of 5227-68-9 (guanine 7-oxide)
Formula: C5H5 N5 O2
Molecular Weight: 167.127
Synonyms: Guanine,7-oxide (7CI,8CI); Antibiotic 3780; Antibiotic PD 113876; Guanine 7-N-oxide;NSC 353056; PD 113876
Density: 2.31g/cm3
Melting Point: >300 °C
Boiling Point: 603.8°Cat760mmHg
Flash Point: 319°C
Safety: Poison by intraperitoneal route. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of NOx.
PSA: 113.28000
LogP: 0.25540
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Chemistry

 Guanine-7-oxide with cas register number of 5227-68-9 is also named as 2-Amino-1,9-dihydro-6H-purin-6-one 7-oxide ; 2-Amino-3,9-dihydro-6H-purin-6-one 7-oxide ; Antibiotic 3780 ; Antibiotic PD 113876 ,and so on.
IUPAC Name: 2-Amino-7-hydroxy-3H-purin-6-one
CAS: 5227-68-9
Molecular Formula:  C5H5N5O2
Molecular Weight: 167.1255 
Molecular structure:
ACD/LogD (pH 5.5):  -0.88 
ACD/LogD (pH 7.4):  -0.88 
ACD/BCF (pH 5.5):  1 
ACD/BCF (pH 7.4):  1 
ACD/KOC (pH 5.5):  7.9 
ACD/KOC (pH 7.4):  7.86 
H bond acceptors:  7 
H bond donors:  4 
Freely Rotating Bonds:  1 
Index of Refraction:  2.046 
Molar Refractivity:  37.22 cm3 
Molar Volume:  72.2 cm3 
Polarizability:  14.75×10-24cm3 
Surface Tension:  142.6 dyne/cm 
Density:  2.31 g/cm3 
Flash Point:  319 °C 
Enthalpy of Vaporization:  93.11 kJ/mol 
Boiling Point:  603.8 °C at 760 mmHg 
Vapour Pressure:  3.56E-15 mmHg at 25°C 

Uses

 Guanine-7-oxide (CAS No.5227-68-9) is commonly used as chemical reagent.

Toxicity Data With Reference

1.    

ipr-rat LD50:95 mg/kg

     ADTEAS    Advances in Teratology. 3 (1968),181.
2.    

ipr-mus LD50:40 mg/kg

     JANTAJ    Journal of Antibiotics. 38 (1985),972.

Safety Profile

 Guanine-7-oxide (CAS No.5227-68-9) is poisonous by intraperitoneal route. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits very toxic fumes of NOx.