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Basic Information
CAS No.: 168701-80-2
Name: 8-NITROGUANINE
Article Data: 3
Molecular Structure:
Molecular Structure of 168701-80-2 (8-NITROGUANINE)
Formula: C5H4N6O3
Molecular Weight: 196.125
Synonyms: 6H-Purin-6-one,2-amino-1,7-dihydro-8-nitro- (9CI);8-Nitroguanine;
Density: 2.63 g/cm3
Melting Point: 260°C dec.
Boiling Point: 671.4 °C at 760 mmHg
Flash Point: 359.9 °C
Appearance: Blue-Yellow Solid
PSA: 146.27000
LogP: 0.24100
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Specification

The 6H-Purin-6-one,2-amino-1,9-dihydro-8-nitro-, with CAS registry number 168701-80-2, belongs to the following product categories: (1)Nucleotides and Nucleosides; (2)Bases & Related Reagents; (3)Nucleotides. It has the systematic name of 2-amino-8-nitro-3,7-dihydro-6H-purin-6-one. This chemical is a kind of blue-yellow solid. And the chemical formula of this chemical is C5H4N6O3.

Physical properties of 6H-Purin-6-one,2-amino-1,9-dihydro-8-nitro-: (1)ACD/LogP: -1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -3.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.38; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 99.55 Å2; (13)Index of Refraction: 2.171; (14)Molar Refractivity: 41.12 cm3; (15)Molar Volume: 74.3 cm3; (16)Polarizability: 16.3×10-24cm3; (17)Surface Tension: 187.5 dyne/cm; (18)Density: 2.63 g/cm3; (19)Flash Point: 359.9 °C; (20)Enthalpy of Vaporization: 98.64 kJ/mol; (21)Boiling Point: 671.4 °C at 760 mmHg; (22)Vapour Pressure: 6.87E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2nc1N\C(=N/C(=O)c1n2)N
(2)InChI: InChI=1/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)
(3)InChIKey: IYHJRKNFFYAOGE-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)
(5)Std. InChIKey: IYHJRKNFFYAOGE-UHFFFAOYSA-N