AG000NPZ

125455-64-3 | 4-Nitrophenyl 2-acetamido-3-O-(2-acetamido-2-deoxy-b-D-glucopyranosyl)-2-deoxy-a-D-galactopyranoside

AG000NPZ

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CAS Number	125455-64-3
Catalog Number	AG000NPZ(AGN-PC-0PI11N)
Chemical Name	4-Nitrophenyl 2-acetamido-3-O-(2-acetamido-2-deoxy-b-D-glucopyranosyl)-2-deoxy-a-D-galactopyranoside
IUPAC Name	N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
InChI	InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
InChI Key	HXQAUFSCNOLKJP-UHFFFAOYSA-N
MDL Number	MFCD00079483
Molecular Formula	C22H31N3O13
Molecular Weight	545.4938
SMILES	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](Oc3ccc(cc3)[N+](=O)[O-])[C@@H]2NC(=O)C
Synonyms	GlcNAc-b-1,3-GalNAc-a-PNP, 125455-64-3, GalNAc beta(1-3)GlcNAc-beta-pNP, GlcNAc beta(1-3)GalNAc-alpha-pNP, AC1NEF3O, CTK8B4115, DTXSID70405129, 1456553-26-6, 4-Nitrophenyl 2-Acetamido-3-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-2-deoxy-a-D-galactopyranoside, ANW-43919, MFCD15072172, AKOS030241400, GlcNAc- -1,3-GalNAc- -PNP, RT-013090, FT-0672818, 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(2-acetamido-2-deoxy-|A-D-glucopyranosyl)-|A-D-galactopyranoside, N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide, p-NITROPHENYL-2-ACETAMIDO-2-DEOXY-3-O-(2-ACETAMIDO-2-DEOXY-beta-D-GLUCOPYRANOSYL)-alpha-D-GALACTOPYRANOSIDE, CID4641266, CID 4641266,

Complexity	821
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	545.186g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	545.498g/mol
Monoisotopic Mass	545.186g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	242A^2
Undefined Atom Stereocenter Count	10
Undefined Bond Stereocenter Count	0
XLogP3	-2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number