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2D Structure
Also known as:
Molecular Formula
C11H15N5O5
Molecular Weight
297.27  g/mol
InChI Key
YKLKCCHLLFMWQE-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate
2.1.2 InChI
InChI=1S/C11H15N5O5/c1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)
2.1.3 InChI Key
YKLKCCHLLFMWQE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N
2.1.5 Isomeric SMILES
CC(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N
2.2 Create Date
2005-08-01
3 Chemical and Physical Properties
Molecular Weight 297.27 g/mol
Molecular Formula C11H15N5O5
XLogP3-1.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass297.10731860 g/mol
Monoisotopic Mass297.10731860 g/mol
Topological Polar Surface Area141 A^2
Heavy Atom Count21
Formal Charge0
Complexity443
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1