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5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one
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Name

5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one

 EINECS N/A
CAS No. 3131-60-0 Density 2.08 g/cm3
PSA 143.72000 LogP -2.58680
Solubility N/A Melting Point 215 °C
Formula C8H12 N4 O5 Boiling Point 534.5 °C at 760 mmHg
Molecular Weight 244.207 Flash Point 277 °C
Transport Information N/A 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. Risk Codes N/A
Molecular Structure Molecular Structure of 3131-60-0 (6-AZACYTIDINE) Hazard Symbols N/A
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

Article Data 12

5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one Chemical Properties

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):

5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one 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.

5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one 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.

5-Amino-2-beta-D-ribofuranosyl-1,2,4-triazin-3(2H)-one 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.

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