-
[3,4-bis(acetyloxy)-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
-
ChemBase ID:
111092
-
Molecular Formular:
C16H18N4O8
-
Molecular Mass:
394.33612
-
Monoisotopic Mass:
394.11246356
-
SMILES and InChIs
SMILES:
CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n1cnc2c1nc[nH]c2=O
Canonical SMILES:
CC(=O)OC1C(OC(=O)C)C(OC1n1cnc2c1nc[nH]c2=O)COC(=O)C
InChI:
InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)
InChIKey:
SFEQTFDQPJQUJM-UHFFFAOYSA-N
-
Cite this record
CBID:111092 http://www.chembase.cn/molecule-111092.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
[3,4-bis(acetyloxy)-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
|
|
|
IUPAC Traditional name
|
[3,4-bis(acetyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
|
|
|
Synonyms
|
2',3',5'-TRIACETYLINOSINE
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
8.933924
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.1553084
|
LogD (pH = 7.4)
|
-1.1662351
|
Log P
|
-1.1551619
|
Molar Refractivity
|
88.7863 cm3
|
Polarizability
|
34.722054 Å3
|
Polar Surface Area
|
147.41 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent