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162254155 molecular structure
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2-amino(4,5,8-13C3)-7H-purine-6,8-diol hydrochloride

ChemBase ID: 160020
Molecular Formular: C5H6ClN5O2
Molecular Mass: 206.56440451
Monoisotopic Mass: 206.03106665
SMILES and InChIs

SMILES:
Cl.Nc1nc([13c]2[nH][13c](n[13c]2n1)O)O
Canonical SMILES:
Nc1nc(O)[13c]2[13c](n1)n[13c]([nH]2)O.Cl
InChI:
InChI=1S/C5H5N5O2.ClH/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;/h(H5,6,7,8,9,10,11,12);1H/i1+1,2+1,5+1;
InChIKey:
NZKRTEBHJIBRHK-SCQVOKKOSA-N

Cite this record

CBID:160020 http://www.chembase.cn/molecule-160020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(4,5,8-13C3)-7H-purine-6,8-diol hydrochloride
IUPAC Traditional name
2-amino(4,5,8-13C3)-7H-purine-6,8-diol hydrochloride
Synonyms
2-Amino-7,9-dihydro-1H-purine-6,8-dione-13C3 Hydrochloride
2-Amino-6,8-purinediol-13C3 Hydrochloride
8-Hydroxyguanine-13C3 Hydrochloride
8-Oxo-7,8-dihydroguanine-13C3 Hydrochloride
8-Oxoguanine-13C3 Hydrochloride
NSC 22720-13C3
2-Amino-6,8-dihydroxypurine-13C3 Hydrochloride
PubChem SID
162254155
PubChem CID
71313199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A604922 external link Add to cart
PubChem 71313199 external link
Data Source Data ID Price
TRC
A604922 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5473995  H Acceptors
H Donor LogD (pH = 5.5) 0.18204163 
LogD (pH = 7.4) 0.15318726  Log P 0.18243515 
Molar Refractivity 41.6006 cm3 Polarizability 14.705569 Å3
Polar Surface Area 120.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604922 external link
Labelled 2-Amino-6,8-dihydroxypurine (A604921). 2-Amino-6,8-dihydroxypurine is an 8-oxo-guanine repair pathway coordinated by MUTYH glycosylase and DNA polymerase λ.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Avkin, S., et al.: Mutat. Res., 510, 81 (2002)
  • • Niimi, N., et al.: Biochem., 48, 4239 (2002)
  • • Muftuoglu, M., et al.: J. Biol. Chem., 284, 9270 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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