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Home > Nitro Compounds > 137629-36-8
137629-36-8 | β-D-Glucopyranosiduronic acid, 2-nitrophenyl
CAS No: 137629-36-8 Catalog No: AG0013NY MDL No:MFCD00152148
Product Description
Catalog Number:
AG0013NY
Chemical Name:
β-D-Glucopyranosiduronic acid, 2-nitrophenyl
CAS Number:
137629-36-8
Molecular Formula:
C12H13NO9
Molecular Weight:
315.2329
MDL Number:
MFCD00152148
IUPAC Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
InChI:
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-4-2-1-3-5(6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChI Key:
UADVJQJTJSOJOQ-GOVZDWNOSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
315.059g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
315.234g/mol
Monoisotopic Mass:
315.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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