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2D Structure
Also known as:
Molecular Formula
C21H26N6O6
Molecular Weight
458.5  g/mol
InChI Key
ZQSUAJRZJTUOEA-HNNXBMFYSA-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]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
2.1.2 InChI
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
2.1.3 InChI Key
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
2.1.4 Canonical SMILES
CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.1.5 Isomeric SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.2 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 458.5 g/mol
Molecular Formula C21H26N6O6
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass458.19138257 g/mol
Monoisotopic Mass458.19138257 g/mol
Topological Polar Surface Area159 A^2
Heavy Atom Count33
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1