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3131-60-0

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Basic Information
CAS No.: 3131-60-0
Name: 6-AZACYTIDINE
Article Data: 12
Molecular Structure:
Molecular Structure of 3131-60-0 (6-AZACYTIDINE)
Formula: C8H12 N4 O5
Molecular Weight: 244.207
Synonyms: as-Triazin-3(2H)-one,5-amino-2-b-D-ribofuranosyl- (6CI,7CI,8CI);5-Amino-1,2,4-triazin-3-one 2-b-D-ribofuranoside; 6-Azacytidine; NSC 524767
Density: 2.08 g/cm3
Melting Point: 215 °C
Boiling Point: 534.5 °C at 760 mmHg
Flash Point: 277 °C
Appearance: white crystalline powder
Safety: Mildly toxic by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 143.72000
LogP: -2.58680
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Chemistry

IUPAC Name: 5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one 
Molecular Formula C8H12N4O5
Molecular Weight 244.20468g/mol
XLogP3: -2.5
H-Bond Donor: 4
H-Bond Acceptor: 7
Rotatable Bond Count: 2
Tautomer Count: 3
Exact Mass: 244.08077
MonoIsotopic Mass: 244.08077
Topological Polar Surface Area: 141
Heavy Atom Count: 17
Formal Charge: 0
Complexity: 384 
Index of Refraction: 1.823
Molar Refractivity: 51.08 cm3
Molar Volume: 117 cm3
Polarizability: 20.25×10-24cm3
Surface Tension: 106.7 dyne/cm
Density: 2.08 g/cm3
Flash Point: 277 °C
Enthalpy of Vaporization: 93.24 kJ/mol
Boiling Point: 534.5 °C at 760 mmHg
Vapour Pressure: 1.18E-13 mmHg at 25°C
Canonical SMILES: C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Isomeric SMILES: C1=NN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5-,6-,7-/m1/s1
InChIKey: OZQDLJNDRVBCST-SHUUEZRQSA-N
Structure of 5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one (CAS NO.3131-60-0):

Toxicity Data With Reference

1.    

sln-dmg-par 21 mmol/L

     BCPCA6    Biochemical Pharmacology. 15 (1966),299.
2.    

ipr-rat LD50:9200 mg/kg

     RPTOAN    Russian Pharmacology and Toxicology. Translation of FATOAO. 50 (1987),50.
3.    

ipr-mus LD50:14 g/kg

     BCPCA6    Biochemical Pharmacology. 14 (1965),1517.

Safety Profile

Mildly toxic by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

  5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one , its cas register number is 3131-60-0. It also can be called 1,2,4-Triazin-3(2H)-one, 5-amino-2beta-D-ribofuranosyl ; 6-Azacytidine ; CCRIS 6742 ; NSC 524767 ; as-Triazin-3(2H)-one, 4,5-dihydro-5-imino-2-beta-D-ribofuranosyl- ; as-Triazin-3(2H)-one, 5-amino-2-beta-D-ribofuranosyl- . When heated to decomposition it emits toxic fumes of NOx.  5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one (CAS NO.3131-60-0) is an aminoalcohol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic.