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141635-93-0 molecular structure
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8-hydroxy-6-methyl-3H,5H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one

ChemBase ID: 178358
Molecular Formular: C9H11N5O2
Molecular Mass: 221.21594
Monoisotopic Mass: 221.09127462
SMILES and InChIs

SMILES:
n12c(nc3c(c1=O)nc[nH]3)NC(CC2O)C
Canonical SMILES:
CC1CC(O)n2c(N1)nc1c(c2=O)nc[nH]1
InChI:
InChI=1S/C9H11N5O2/c1-4-2-5(15)14-8(16)6-7(11-3-10-6)13-9(14)12-4/h3-5,15H,2H2,1H3,(H,10,11)(H,12,13)
InChIKey:
UGJRDCQEZCPJPZ-UHFFFAOYSA-N

Cite this record

CBID:178358 http://www.chembase.cn/molecule-178358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-6-methyl-3H,5H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one
IUPAC Traditional name
8-hydroxy-6-methyl-3H,5H,6H,7H,8H-pyrimido[1,2-a]purin-10-one
Synonyms
5,6,7,8-Tetrahydro-4-hydroxy-6-methylpyrimido[1,2-a]purin-10(1H)-one
4,6,7,8-Tetrahydro-8-hydroxy-6-methylpyrimido[1,2-a]purin-10(3H)-one (Mixture of Diastereomers)
CAS Number
141635-93-0
PubChem SID
164234268
PubChem CID
71752458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293685 external link Add to cart
PubChem 71752458 external link
Data Source Data ID Price
TRC
T293685 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.320511  H Acceptors
H Donor LogD (pH = 5.5) -0.49395412 
LogD (pH = 7.4) -0.4943229  Log P -0.49385232 
Molar Refractivity 55.6276 cm3 Polarizability 20.348524 Å3
Polar Surface Area 93.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Off-White Solid expand Show data source
Melting Point
178-185°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T293685 external link
Cyclic propano guanine adduct DNA acetaldehyde histone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nath, R., et al.: Cancer Res., 58, 581 (1998)
  • • Wang, M., et al.: Chem. Res., 13, 1065 (1998)
  • • Terashima, I., et al.: Biochemistry, 40, 4106 (1998)
  • • Yokoyama, A., et al.: Carcinogenesis, 23, 1851 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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