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14443-33-5

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Basic Information
CAS No.: 14443-33-5
Name: 6H-Purin-6-one, 2-amino-1,9-dihydro-9-phenyl-
Article Data: 4
Molecular Structure:
Molecular Structure of 14443-33-5 (6H-Purin-6-one, 2-amino-1,9-dihydro-9-phenyl-)
Formula: C11H9N5O
Molecular Weight: 227.225
Synonyms: Guanine,9-phenyl- (6CI,8CI);9-Phenylguanine;NSC 26289;
Density: 1.58 g/cm3
Boiling Point: 515.2 ℃at 760 mmHg
Flash Point: 265.4 ℃
PSA: 89.59000
LogP: 1.27220
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Specification

The CAS registry number of 6H-Purin-6-one,2-amino-1,9-dihydro-9-phenyl- is 14443-33-5. This chemical is also named as Guanine,9-phenyl- (6CI,8CI). Its molecular formula is C11H9N5O and molecular weight is 227.22206. Its systematic name and IUPAC name are the same which is called 2-amino-9-phenyl-3H-purin-6-one.

Properties computed from structure about 6H-Purin-6-one,2-amino-1,9-dihydro-9-phenyl- are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.28; (6)ACD/BCF (pH 7.4): 7.28; (7)ACD/KOC (pH 5.5): 144.15; (8)ACD/KOC (pH 7.4): 144.19; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.804; (13)Molar Refractivity: 61.47 cm3; (14)Molar Volume: 143.1 cm3; (15)Surface Tension: 74.6 dyne/cm; (16)Density: 1.58 g/cm3; (17)Flash Point: 265.4 °C; (18)Enthalpy of Vaporization: 78.7 kJ/mol; (19)Boiling Point: 515.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C(\Nc1n(cnc12)c3ccccc3)N
(2)InChI: InChI=1/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)
(3)InChIKey: XOVSLVYAFGLDMS-UHFFFAOYAE