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24719-73-1 | Glucopyranuronic acid, 1-nicotinate, β-D- (6CI,8CI)
CAS No: 24719-73-1 Catalog No: AG002P7G MDL No:
Product Description
Catalog Number:
AG002P7G
Chemical Name:
Glucopyranuronic acid, 1-nicotinate, β-D- (6CI,8CI)
CAS Number:
24719-73-1
Molecular Formula:
C12H13NO8
Molecular Weight:
299.2335
IUPAC Name:
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
InChI:
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1
InChI Key:
RRZLIYOEGIYOQP-QIDQEODOSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](OC(=O)c2cccnc2)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
299.064g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
299.235g/mol
Monoisotopic Mass:
299.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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