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3676-72-0 molecular structure
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N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}benzamide

ChemBase ID: 104137
Molecular Formular: C17H17N5O6
Molecular Mass: 387.34678
Monoisotopic Mass: 387.11788329
SMILES and InChIs

SMILES:
OCC1OC(C(O)C1O)n1cnc2c1nc(NC(=O)c1ccccc1)[nH]c2=O
Canonical SMILES:
OCC1OC(C(C1O)O)n1cnc2c1nc(NC(=O)c1ccccc1)[nH]c2=O
InChI:
InChI=1S/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)
InChIKey:
WZKJANWNNBJHRS-UHFFFAOYSA-N

Cite this record

CBID:104137 http://www.chembase.cn/molecule-104137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}benzamide
IUPAC Traditional name
N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}benzamide
Synonyms
N2-BENZOYLGUANOSINE
CAS Number
3676-72-0
PubChem SID
162091414
PubChem CID
367651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154833 external link Add to cart Please log in.
Data Source Data ID
PubChem 367651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.986423  H Acceptors
H Donor LogD (pH = 5.5) -0.920731 
LogD (pH = 7.4) -0.9304331  Log P -0.92060214 
Molar Refractivity 94.7354 cm3 Polarizability 35.512863 Å3
Polar Surface Area 158.3 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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