Home > Compound List > Compound details
103408-45-3 molecular structure
click picture or here to close

3H,10H-pyrimido[1,2-a]purin-10-one

ChemBase ID: 128161
Molecular Formular: C8H5N5O
Molecular Mass: 187.1582
Monoisotopic Mass: 187.04940981
SMILES and InChIs

SMILES:
c1cn2c(=O)c3c(nc[nH]3)nc2nc1
Canonical SMILES:
O=c1c2[nH]cnc2nc2n1cccn2
InChI:
InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)
InChIKey:
ZREGNVKUSNORFO-UHFFFAOYSA-N

Cite this record

CBID:128161 http://www.chembase.cn/molecule-128161.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3H,10H-pyrimido[1,2-a]purin-10-one
1H,10H-pyrimido[1,2-a]purin-10-one
IUPAC Traditional name
3H-pyrimido[1,2-a]purin-10-one
1H-pyrimido[1,2-a]purin-10-one
Synonyms
Pyrimido[1,2-a]purin-10(3H)-one
M1G
Pyrimido[1,2-a]purin-10(1H)-one
M1G
CAS Number
103408-45-3
PubChem SID
162222475
PubChem CID
124218
Wikipedia Title
M1G

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
P997400 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.096015  H Acceptors
H Donor LogD (pH = 5.5) -0.41978827 
LogD (pH = 7.4) -0.4204933  Log P -0.4197063 
Molar Refractivity 50.0389 cm3 Polarizability 17.183456 Å3
Polar Surface Area 73.71 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
Yellow Solid expand Show data source
Melting Point
>180°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - P997400 external link
M1G is a secondary DNA damage product arising from primary reactive oxygen species (ROS) damage to membrane lipids or deoxyribose. It is a guanine adduct formed by reaction of malondialdehyde with DNA.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ham, A., et al.: Chem. Res. Toxicol., 13, 1243 (2000)
  • • Sharma, R., et al.: Clin. Cancer Res., 7, 1452 (2000)
  • • Jeong, Y., et al.: Chem. Res. Toxicol., 18, 51 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle