Home > Compound List > Compound details
350508-29-1 molecular structure
click picture or here to close

1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1λ5-pyridin-1-ylium

ChemBase ID: 174133
Molecular Formular: C16H23N3O8
Molecular Mass: 385.36912
Monoisotopic Mass: 385.14851471
SMILES and InChIs

SMILES:
[n+]1(cccc(c1)C(CCCN(C)N=O)O)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O
Canonical SMILES:
O=NN(CCCC(c1ccc[n+](c1)[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)O)C
InChI:
InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/t10?,11-,12-,13+,14-,15+/m0/s1
InChIKey:
VSVYJUYJFLYYSI-UKOUFMKDSA-N

Cite this record

CBID:174133 http://www.chembase.cn/molecule-174133.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1λ5-pyridin-1-ylium
IUPAC Traditional name
1-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1λ5-pyridin-1-ylium
Synonyms
1-β-D-Glucopyranuronosyl-3-[1-hydroxy-4-(methylnitrosoamino)butyl]pyridinium Inner Salt
NNAL-N-β-D-Glucuronide
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-β-D-Glucuronide
CAS Number
350508-29-1
PubChem SID
164230043
PubChem CID
53297450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325745 external link Add to cart
PubChem 53297450 external link
Data Source Data ID Price
TRC
M325745 external link Add to cart Please log in.
Data Source Data ID
PubChem 53297450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7073894  H Acceptors
H Donor LogD (pH = 5.5) -5.774142 
LogD (pH = 7.4) -5.774143  Log P -5.7297688 
Molar Refractivity 102.5007 cm3 Polarizability 35.50654 Å3
Polar Surface Area 166.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
127-130°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325745 external link
A metabolite of NNAL.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hecht, S.S., et al.: Chem. Res. Toxicol., 14, 555 (2001)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle