Home > Compound List > Compound details
28225-17-4 molecular structure
click picture or here to close

N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-methoxybenzamide

ChemBase ID: 133916
Molecular Formular: C17H19N3O7
Molecular Mass: 377.34866
Monoisotopic Mass: 377.12229996
SMILES and InChIs

SMILES:
COc1ccc(cc1)C(=O)Nc1ccn(c(=O)n1)C1C(C(C(O1)CO)O)O
Canonical SMILES:
OCC1OC(C(C1O)O)n1ccc(nc1=O)NC(=O)c1ccc(cc1)OC
InChI:
InChI=1S/C17H19N3O7/c1-26-10-4-2-9(3-5-10)15(24)18-12-6-7-20(17(25)19-12)16-14(23)13(22)11(8-21)27-16/h2-7,11,13-14,16,21-23H,8H2,1H3,(H,18,19,24,25)
InChIKey:
UAHIASPEJUIQKN-UHFFFAOYSA-N

Cite this record

CBID:133916 http://www.chembase.cn/molecule-133916.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-methoxybenzamide
IUPAC Traditional name
N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-4-methoxybenzamide
Synonyms
N4-Anisoylcytidine
CAS Number
28225-17-4
MDL Number
MFCD00057436
PubChem SID
162228193
24890989
PubChem CID
4005367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5534 external link Add to cart Please log in.
Data Source Data ID
PubChem 4005367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.423839  H Acceptors
H Donor LogD (pH = 5.5) -1.1695725 
LogD (pH = 7.4) -1.1695764  Log P -1.1695725 
Molar Refractivity 91.1223 cm3 Polarizability 35.24853 Å3
Polar Surface Area 140.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle