4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

CAS Registry Number®

131119-04-5
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CAS Name

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

Molecular Formula

C16H23N3O8

Molecular Mass

385.37

Cite this Page

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=131119-04-5 (retrieved 2024-05-03) (CAS RN: 131119-04-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1

InChIKey

InChIKey=KNPUXTWHFSLCDT-BBYIEOQPSA-N

SMILES

O(C(CCCN(N=O)C)C=1C=CC=NC1)[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O

Canonical SMILES

O=NN(C)CCCC(OC1OC(C(=O)O)C(O)C(O)C1O)C=2C=NC=CC2

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
  • 4-(Methylnitrosoamino)-1-(3-pyridinyl)butyl β-D-glucopyranosiduronic acid
  • 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
  • [4-(Methylnitrosamino)-1-(3-pyridyl)but-1-yl] β-O-D-glucosiduronic acid
  • NNAL-glucuronide

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Deleted or Replaced CAS Registry Numbers

151028-52-3, 152219-22-2, 187537-82-2, 188295-01-4, 194810-34-9, 1005334-77-9

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