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362-75-4 molecular structure
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[6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

ChemBase ID: 286714
Molecular Formular: C13H17N5O4
Molecular Mass: 307.30518
Monoisotopic Mass: 307.12805405
SMILES and InChIs

SMILES:
c1nc2c(n1C1C3C(OC(O3)(C)C)C(O1)CO)ncnc2N
Canonical SMILES:
OCC1OC(C2C1OC(O2)(C)C)n1cnc2c1ncnc2N
InChI:
InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)
InChIKey:
LCCLUOXEZAHUNS-UHFFFAOYSA-N

Cite this record

CBID:286714 http://www.chembase.cn/molecule-286714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
IUPAC Traditional name
[6-(6-aminopurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
Synonyms
2',3'-O-Isopropylideneadenosine
CAS Number
362-75-4
MDL Number
MFCD00005756
PubChem SID
180672245
PubChem CID
232179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD14843 Please log in.
Data Source Data ID
PubChem 232179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.58375  H Acceptors
H Donor LogD (pH = 5.5) -0.5036791 
LogD (pH = 7.4) -0.39020118  Log P -0.38853925 
Molar Refractivity 75.4026 cm3 Polarizability 29.437391 Å3
Polar Surface Area 117.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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