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

ChemBase ID: 125546
Molecular Formular: C10H13N5O5
Molecular Mass: 283.24072
Monoisotopic Mass: 283.09166854
SMILES and InChIs

SMILES:
C1[C@@H]([C@H](O[C@H]1n1c2c(c(=O)nc([nH]2)N)[nH]c1=O)CO)O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)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)/t3-,4+,5+/m0/s1
InChIKey:
HCAJQHYUCKICQH-VPENINKCSA-N

Cite this record

CBID:125546 http://www.chembase.cn/molecule-125546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purine-6,8-dione
IUPAC Traditional name
8-oxo-2'-deoxyguanosine
Synonyms
7,8-Dihydro-8-oxo-2'-deoxyguanosine
7,8-Dihydro-8-oxodeoxyguanosine
8-Hydroxy-2'-deoxyguanosine
8-Hydroxydeoxyguanosine
8-Oxo-2'-deoxyguanosine
8-Oxo-7,8-dihydro-2'-deoxyguanosine
8-Oxo-7,8-dihydrodeoxyguanosine
8-Oxo-dG
8-Oxo-2'-deoxyguanosine
CAS Number
88847-89-6
PubChem SID
162219896
PubChem CID
73318
CHEBI ID
40304
Chemspider ID
66049
Wikipedia Title
8-Oxo-2'-deoxyguanosine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5101104  H Acceptors
H Donor LogD (pH = 5.5) -2.4785917 
LogD (pH = 7.4) -2.729388  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

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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