Home > Compound List > Compound details
264622-53-9 molecular structure
click picture or here to close

N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

ChemBase ID: 128465
Molecular Formular: C27H29N5O5
Molecular Mass: 503.54966
Monoisotopic Mass: 503.21686905
SMILES and InChIs

SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(C(=O)C)cc1
Canonical SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
InChIKey:
ZKUCFFYOQOJLGT-UHFFFAOYSA-N

Cite this record

CBID:128465 http://www.chembase.cn/molecule-128465.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
IUPAC Traditional name
N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Synonyms
MRS 1706
MRS-1706
CAS Number
264622-53-9
PubChem SID
162222772
PubChem CID
5139184
Wikipedia Title
MRS-1706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.209854  H Acceptors
H Donor LogD (pH = 5.5) 3.3190181 
LogD (pH = 7.4) 2.995431  Log P 3.3263707 
Molar Refractivity 149.8092 cm3 Polarizability 52.520767 Å3
Polar Surface Area 124.7 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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