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132063-04-8

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Basic Information
CAS No.: 132063-04-8
Name: O-(2-ACETAMIDO-3,4,6-TRI-O-ACETYL-D-GLUCOPYRANOSYLIDENE)AMINO N-PHENYL CARBAMATE
Article Data: 2
Molecular Structure:
Molecular Structure of 132063-04-8 (O-(2-ACETAMIDO-3,4,6-TRI-O-ACETYL-D-GLUCOPYRANOSYLIDENE)AMINO N-PHENYL CARBAMATE)
Formula: C21H25N3O10
Molecular Weight: 479.44
Synonyms: [(3S,4R,5S,6Z)-5-Acetamido-3,4-diacetoxy-6-(phenylcarbamoyloxyimino)tetrahydropyran-2-yl]methyl acetate;O-(2-Acetamido-3,4,6-tri-O-acetyl-D-glucopyranosylidene)amino N-phenyl Carbamate (E/Z Mixture);
Density: 1.399 g/cm3
PSA: 167.92000
LogP: 1.34250
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Specification

The D-Gluconimidic acid, 2-(acetylamino)-2-deoxy-N-[[(phenylamino)carbonyl]oxy]-, δ-lactone, 3,4,6-triacetate (9CI), with the CAS registry number 132063-04-8, is also known as O-(2-Acetamido-3,4,6-tri-O-acetyl-D-glucopyranosylidene)amino N-phenyl Carbamate (E/Z Mixture). This chemical's molecular formula is C21H25N3O10 and molecular weight is 479.44. What's more, its systematic name is [(3S,4R,5S,6Z)-5-acetamido-3,4-diacetoxy-6-(phenylcarbamoyloxyimino)tetrahydropyran-2-yl]methyl acetate. It is used as an intermediate in the preparation of 2-Acetamido-2-deoxy-D-gluconohydroximolactone (PUGNAc).

Physical properties of D-Gluconimidic acid, 2-(acetylamino)-2-deoxy-N-[[(phenylamino)carbonyl]oxy]-, δ-lactone, 3,4,6-triacetate (9CI) are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.319; (4)ACD/LogD (pH 7.4): 0.319; (5)ACD/BCF (pH 5.5): 1.029; (6)ACD/BCF (pH 7.4): 1.029; (7)ACD/KOC (pH 5.5): 35.516; (8)ACD/KOC (pH 7.4): 35.515; (9)#H bond acceptors: 13; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 167.92 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 113.859 cm3; (15)Molar Volume: 342.765 cm3; (16)Polarizability: 45.137×10-24cm3; (17)Surface Tension: 49.456 dyne/cm; (18)Density: 1.399 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N[C@H]\1[C@H]([C@@H](C(O/C1=N\OC(=O)Nc2ccccc2)COC(=O)C)OC(=O)C)OC(=O)C
(2)InChI: InChI=1S/C21H25N3O10/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-34-21(29)23-15-8-6-5-7-9-15/h5-9,16-19H,10H2,1-4H3,(H,22,25)(H,23,29)/b24-20-/t16?,17-,18+,19+/m0/s1
(3)InChIKey: WIPJJKKTCDJFST-FDJRZVCMSA-N