p-Nitrophenyl β-D-glucuronide

C12H13NO9CAS 10344-94-2315.23 g/mol

Open in Covalent MOL file
OHOOON+OO−OHOHHO
AcetalAlcoholCarboxylic acidEtherNitro

Properties

Molecular formula
C12H13NO9
Molar mass
315.23 g/mol
Exact mass
315.0590 Da
Melting point
137–139 °C
logP
-1.13Crippen estimate
Polar surface area
159.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
10344-94-2
SMILES
O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
QSUILVWOWLUOEU-GOVZDWNOSA-N
InChI
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

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Names and synonyms

20 names · show all
  • p-Nitrophenyl glucuronic acid
  • β-D-Glucopyranosiduronic acid, 4-nitrophenyl
  • Glucopyranosiduronic acid, p-nitrophenyl, β-D-
  • Glucopyranosiduronic acid, p-nitrophenyl
  • 4-Nitrophenyl β-D-glucopyranosiduronic acid
  • p-Nitrophenyl β-D-glucosiduronic acid
  • p-Nitrophenyl glucuronide
  • p-Nitrophenyl β-glucuronic acid
  • p-Nitrophenol glucuronide
  • p-Nitrophenyl β-D-glucopyranosiduronic acid
  • p-Nitrophenol β-D-glucuronide
  • p-Nitrophenol β-glucuronide
  • 4-Nitrophenyl glucuronide
  • 4-Nitrophenyl β-D-glucopyranosiduronate
  • 4-Nitrophenol glucuronide
  • p-Nitrophenyl D-glucopyranosiduronic acid
  • 4-Nitrophenyl β-D-glucosiduronic acid
  • p-Nitrophenyl glucosiduronic acid
  • 4-Nitrophenyl β-D-glucuronide
  • p-Nitrophenyl β-glucuronide

Work with p-Nitrophenyl β-D-glucuronide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

p-Nitrophenyl α-L-fucoside10231-84-265 % similar 4-Nitrophenyl beta-D-Fucopyranoside1226-39-765 % similar 4-Nitrophenyl 6-deoxy-β-L-galactopyranoside22153-71-565 % similar p-Nitrophenyl α-D-mannopyranoside10357-27-462 % similar p-Nitrophenyl beta-D-glucopyranoside2492-87-762 % similar p-Nitrophenyl β-D-galactopyranoside3150-24-162 % similar p-Nitrophenyl β-D-mannopyranoside35599-02-162 % similar p-Nitrophenyl α-D-glucopyranoside3767-28-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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