Home > Compound List > Compound details
1185082-65-8 molecular structure
click picture or here to close

N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2H3)acetamide

ChemBase ID: 159095
Molecular Formular: C8H10N4O4
Molecular Mass: 226.1894
Monoisotopic Mass: 226.07020482
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)[nH]c(c1NC(=O)C)NC=O)C
Canonical SMILES:
O=CNc1[nH]c(=O)n(c(=O)c1NC(=O)C)C
InChI:
InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
InChIKey:
RDZNZFGKEVDNPK-UHFFFAOYSA-N

Cite this record

CBID:159095 http://www.chembase.cn/molecule-159095.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2H3)acetamide
IUPAC Traditional name
N-(4-formamido-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)(2H3)acetamide
Synonyms
AFMU-d3
5-Acetyl-d3-amino-6-formylamino-3-methyluracil(also see A168213)
CAS Number
1185082-65-8
PubChem SID
162253230
PubChem CID
46779943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168212 external link Add to cart
PubChem 46779943 external link
Data Source Data ID Price
TRC
A168212 external link Add to cart Please log in.
Data Source Data ID
PubChem 46779943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.0244  H Acceptors
H Donor LogD (pH = 5.5) -2.4279535 
LogD (pH = 7.4) -2.4378994  Log P -2.427825 
Molar Refractivity 61.824 cm3 Polarizability 19.590563 Å3
Polar Surface Area 107.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
227-229°C 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 - A168212 external link
Labelled metabolite of Caffeine (C080100).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Grant, D.M., et al.: Clin. Pharm. and Ther., 33, 591 (1983)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle