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Basic Information
CAS No.: 436086-77-0
Name: 2-(6-AMINO-9H-PURIN-8-YLSULFANYL)-BUTYRIC ACID
Molecular Structure:
Molecular Structure of 436086-77-0 (2-(6-AMINO-9H-PURIN-8-YLSULFANYL)-BUTYRIC ACID)
Formula: C9H11N5O2S
Molecular Weight: 252.28
Synonyms: 2-[(6-Amino-7H-purin-8-yl)sulfanyl]butanoic acid;
Density: 1.57 g/cm3
Boiling Point: 568.8 °C at 760 mmHg
Flash Point: 297.8 °C
Hazard Symbols: IrritantXi
PSA: 143.08000
LogP: 1.47160
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Specification

The Butanoic acid, 2-[(6-amino-9H-purin-8-yl)thio]-, with the CAS registry number of 436086-77-0, is also known as 2-((6-Amino-9H-purin-8-yl)thio)butanoic acid. This chemical's molecular formula is C9H11N5O2S and molecular weight is 253.28. What's more, its systematic name is called 2-[(6-Amino-7H-purin-8-yl)sulfanyl]butanoic acid. Besides, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Butanoic acid, 2-[(6-amino-9H-purin-8-yl)thio]- are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -3.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 98.44 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 63.4 cm3; (15)Molar Volume: 160.5 cm3; (16)Surface Tension: 107.7 dyne/cm; (17)Density: 1.57 g/cm3; (18)Flash Point: 297.8 °C; (19)Enthalpy of Vaporization: 89.79 kJ/mol; (20)Boiling Point: 568.8 °C at 760 mmHg; (21)Vapour Pressure: 8.95E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(Sc2nc1ncnc(c1n2)N)CC
(2) InChI: InChI=1/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)
(3) InChIKey: USXGXECUDHKQHW-UHFFFAOYAG