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88847-89-6 molecular structure
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2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione

ChemBase ID: 132904
Molecular Formular: C10H13N5O5
Molecular Mass: 283.24072
Monoisotopic Mass: 283.09166854
SMILES and InChIs

SMILES:
C1C(C(OC1n1c2c(c(=O)nc([nH]2)N)[nH]c1=O)CO)O
Canonical SMILES:
OCC1OC(CC1O)n1c(=O)[nH]c2c1[nH]c(N)nc2=O
InChI:
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)
InChIKey:
HCAJQHYUCKICQH-UHFFFAOYSA-N

Cite this record

CBID:132904 http://www.chembase.cn/molecule-132904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione
IUPAC Traditional name
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione
Synonyms
8-Oxo-7,8-dihydro-2′-deoxyguanosine
8-Oxo-dG
8-Hydroxy-2′-deoxyguanosine
CAS Number
88847-89-6
MDL Number
MFCD00210311
PubChem SID
24895702
162227181
PubChem CID
3964517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H5653 external link Add to cart Please log in.
Data Source Data ID
PubChem 3964517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5100923  H Acceptors
H Donor LogD (pH = 5.5) -2.4785967 
LogD (pH = 7.4) -2.7294009  Log P -2.4746811 
Molar Refractivity 72.6934 cm3 Polarizability 24.41522 Å3
Polar Surface Area 149.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H5653 external link
Biochem/physiol Actions
A marker compound typically indicative of DNA damage associated with mutagenesis and carcinogenesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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