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51549-54-3 molecular structure
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5-(6-benzamido-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl benzoate

ChemBase ID: 132197
Molecular Formular: C24H21N5O5
Molecular Mass: 459.45404
Monoisotopic Mass: 459.1542688
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1CC(C(O1)CO)OC(=O)c1ccccc1
Canonical SMILES:
OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2NC(=O)c1ccccc1
InChI:
InChI=1S/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)
InChIKey:
GRASBJRYLQJMMU-UHFFFAOYSA-N

Cite this record

CBID:132197 http://www.chembase.cn/molecule-132197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(6-benzamido-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl benzoate
IUPAC Traditional name
5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl benzoate
Synonyms
N6,3′-O-Dibenzoyl-2′-deoxyadenosine
CAS Number
51549-54-3
EC Number
257-272-0
MDL Number
MFCD00056180
PubChem SID
162226474
24893810
PubChem CID
3581531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3581531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5587635  H Acceptors
H Donor LogD (pH = 5.5) 3.224992 
LogD (pH = 7.4) 3.198096  Log P 3.2257848 
Molar Refractivity 122.34 cm3 Polarizability 46.8219 Å3
Polar Surface Area 128.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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