Home > Compound List > Compound details
128879-80-1 molecular structure
click picture or here to close

N-[(2S,3R,4R,5S,6R)-2-[(5-amino-4-oxo-3,4-dihydrophthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChemBase ID: 160433
Molecular Formular: C16H20N4O7
Molecular Mass: 380.3526
Monoisotopic Mass: 380.133199
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1n[nH]c(=O)c2c1cccc2N)NC(=O)C)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2n[nH]c(=O)c3c2cccc3N)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI:
InChI=1S/C16H20N4O7/c1-6(22)18-11-13(24)12(23)9(5-21)26-16(11)27-15-7-3-2-4-8(17)10(7)14(25)19-20-15/h2-4,9,11-13,16,21,23-24H,5,17H2,1H3,(H,18,22)(H,19,25)/t9-,11-,12-,13-,16+/m1/s1
InChIKey:
YLCXXNRWYKEOPP-CSTFGSAOSA-N

Cite this record

CBID:160433 http://www.chembase.cn/molecule-160433.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5S,6R)-2-[(5-amino-4-oxo-3,4-dihydrophthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-2-[(5-amino-4-oxo-3H-phthalazin-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms
LUM-NAG
2-Aminophthalylhydrazido-N-acetyl-β-D-glucosaminide
CAS Number
128879-80-1
PubChem SID
162254568
PubChem CID
14629752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A627700 external link Add to cart
PubChem 14629752 external link
Data Source Data ID Price
TRC
A627700 external link Add to cart Please log in.
Data Source Data ID
PubChem 14629752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.990614  H Acceptors
H Donor LogD (pH = 5.5) -1.8331856 
LogD (pH = 7.4) -1.8332261  Log P -1.8331264 
Molar Refractivity 91.3515 cm3 Polarizability 34.851578 Å3
Polar Surface Area 175.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-180°C expand Show data source
Storage Condition
-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 - A627700 external link
A chemiluminogenic substrate for N-Acetyl-β-D-glucosamidase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sasamoto, K. et al.: Chem. Pharm. Bull., 38, 5, 1323 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle