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6H-Purin-6-one,2-amino-1,9-dihydro-9-(3-methylbutyl)- (15065-50-6)

Identification
Name:6H-Purin-6-one,2-amino-1,9-dihydro-9-(3-methylbutyl)-
Synonyms:Guanine,9-isopentyl- (6CI,7CI,8CI);NSC 29600;
CAS:15065-50-6
Molecular Formula: C10H15N5O
Molecular Weight: 221.259
InChI: InChI=1/C10H15N5O/c1-6(2)3-4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,3-4H2,1-2H3,(H3,11,13,14,16)
Molecular Structure: (C10H15N5O) Guanine,9-isopentyl- (6CI,7CI,8CI);NSC 29600;
Properties
Density:1.43 g/cm3
Refractive index:1.693
Specification:

The 2-Amino-9-(3-methylbutyl)-3H-purin-6-one, with the CAS registry number 15065-50-6, is also known as 6H-Purin-6-one, 2-amino-3,9-dihydro-9-(3-methylbutyl)-. This chemical's molecular formula is C10H15N5O and formula weight is 221.26. What's more, both its IUPAC name and systematic name are the same which is called 2-Amino-9-(3-methylbutyl)-3,9-dihydro-6H-purin-6-one.

Physical properties about this chemical are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 53.73 Å2; (7)Index of Refraction: 1.693; (8)Molar Refractivity: 59.04 cm3; (9)Molar Volume: 153.8 cm3; (10)Surface Tension: 56.6 dyne/cm; (11)Density: 1.43 g/cm3; (12)Flash Point: 238.6 °C; (13)Enthalpy of Vaporization: 73.36 kJ/mol; (14)Boiling Point: 470.9 °C at 760 mmHg; (15)Vapour Pressure: 4.85E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCN1C=NC2=C1NC(=NC2=O)N
(2)InChI: InChI=1S/C10H15N5O/c1-6(2)3-4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,3-4H2,1-2H3,(H3,11,13,14,16)
(3)InChIKey: LGASYJGMKSUBQI-UHFFFAOYSA-N

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