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6612-73-3 molecular structure
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5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate

ChemBase ID: 131239
Molecular Formular: C12H15N5O4
Molecular Mass: 293.2786
Monoisotopic Mass: 293.11240399
SMILES and InChIs

SMILES:
CC(=O)OC1CC(OC1CO)n1cnc2c1ncnc2N
Canonical SMILES:
OCC1OC(CC1OC(=O)C)n1cnc2c1ncnc2N
InChI:
InChI=1S/C12H15N5O4/c1-6(19)20-7-2-9(21-8(7)3-18)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18H,2-3H2,1H3,(H2,13,14,15)
InChIKey:
ORNWXPWLGGXUNT-UHFFFAOYSA-N

Cite this record

CBID:131239 http://www.chembase.cn/molecule-131239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
IUPAC Traditional name
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
Synonyms
3′-O-Acetyl-2′-deoxyadenosine
CAS Number
6612-73-3
MDL Number
MFCD00057022
PubChem SID
24890829
162225517
PubChem CID
4005291

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 4005291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.587897  H Acceptors
H Donor LogD (pH = 5.5) -0.8673497 
LogD (pH = 7.4) -0.750912  Log P -0.7492004 
Molar Refractivity 70.8364 cm3 Polarizability 27.716906 Å3
Polar Surface Area 125.38 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

INTERNET

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