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Home > Pyridines > 139427-57-9
139427-57-9 | Pyridinium, 1-β-D-glucopyranuronosyl-3-[(2S)-1-methyl-5-oxo-2-pyrrolidinyl]-, inner salt
CAS No: 139427-57-9 Catalog No: AG001B0N MDL No:
Product Description
Catalog Number:
AG001B0N
Chemical Name:
Pyridinium, 1-β-D-glucopyranuronosyl-3-[(2S)-1-methyl-5-oxo-2-pyrrolidinyl]-, inner salt
CAS Number:
139427-57-9
Molecular Formula:
C16H20N2O7
Molecular Weight:
352.3392
IUPAC Name:
3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylate
InChI:
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3
InChI Key:
XWZCZWKUGIQPJD-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1OC([n+]2cccc(c2)C2CCC(=O)N2C)C(C(C1O)O)O
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.127g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
352.343g/mol
Monoisotopic Mass:
352.127g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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