Product Name

Triacetylganciclovir Specification

The Triacetylganciclovir is an organic compound with the formula C15H19N5O7. The systematic name of this chemical is 2-{[2-(acetylamino)-6-oxo-3,6-dihydro-9H-purin-9-yl]methoxy}propane-1,3-diyl diacetate. With the CAS registry number 86357-14-4, it is also named as N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide.

Physical properties about Triacetylganciclovir are: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 9; (6)ACD/KOC (pH 7.4): 8; (7)#H bond acceptors: 12; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 150.21 Å2; (11)Index of Refraction: 1.629; (12)Molar Refractivity: 89.769 cm3; (13)Molar Volume: 252.617 cm3; (14)Polarizability: 35.587×10-24cm3; (15)Surface Tension: 57.195 dyne/cm; (16)Density: 1.51 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)NC(=O)C)COC(=O)C)C
(2)InChI: InChI=1/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
(3)InChIKey: PEZKHGVZZSQDPY-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
(5)Std. InChIKey: PEZKHGVZZSQDPY-UHFFFAOYSA-N

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