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Inosine Impurity 2

CAT: 1596-AR-I03695-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03695-02Size:25 Units
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CAS Number
130676-57-2
Synonyms
((2S,5R) -5- (6-oxo-1,6-dihydro-9H-purin-9-yl) -2,5-dihydrofuran-2-yl) methyl acetate
Molecular Formula
C12H12N4O4
Molecular Weight
276.25
API Name
Inosine

Chemical Information

2',3'-Didehydro-2',3'-dideoxyinosine-5'-acetate
CAS Number130676-57-2
PubChem CID135542498
IUPAC Name[(2S,5R)-5-(6-oxo-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl acetate
Molecular FormulaC12H12N4O4
Molecular Weight276.25
XLogP0
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity478
SMILES
CC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C12H12N4O4/c1-7(17)19-4-8-2-3-9(20-8)16-6-15-10-11(16)13-5-14-12(10)18/h2-3,5-6,8-9H,4H2,1H3,(H,13,14,18)/t8-,9+/m0/s1
InChIKey
GPXQOAZINYNULZ-DTWKUNHWSA-N
Chemical Structure
2D Structure
2D structure of 2',3'-Didehydro-2',3'-dideoxyinosine-5'-acetate
CAS: 130676-57-2
CID: 135542498
Formula: C12H12N4O4
MW: 276.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.25
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass276.08585488
Monoisotopic Mass276.08585488
Topological Polar Surface Area94.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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