4-Cyclohexene-1,2,3-triol,6-amino-4-(hydroxymethyl)-, (1S,2S,3R,6S)- (38231-86-6)

The cas register number of Valienamine is 38231-86-6. It also can be called as (1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol and the IUPAC Name about this chemical is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol. It belongs to the following product categories, such as All Inhibitors, Glycosidase Inhibitor, Inhibitors and so on. This chemical is a glucosidase inhibitor which does not anomerise and undergo hydrolysis and it is an intermediate formed by microbial degradation of validamycins.

Physical properties about Valienamine are: (1)ACD/LogP: -1.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.49; (4)ACD/LogD (pH 7.4): -3.01; (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: 5; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.16Ų; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 41.82 cm³; (15)Molar Volume: 114.8 cm³; (16)Polarizability: 16.57x10^-24cm³; (17)Surface Tension: 90.5 dyne/cm; (18)Enthalpy of Vaporization: 72.31 kJ/mol; (19)Vapour Pressure: 3.06E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C(C(C(C1N)O)O)O)CO
(2)Isomeric SMILES: C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
(3)InChI: InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
(4)InChIKey: XPHOBMULWMGEBA-VZFHVOOUSA-N