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2D Structure
Also known as:
Molecular Formula
C22H28N6O7
Molecular Weight
488.5  g/mol
InChI Key
UMWCZUCRFYVVAW-LYKKTTPLSA-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] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
2.1.2 InChI
InChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)/t15?,16-/m0/s1
2.1.3 InChI Key
UMWCZUCRFYVVAW-LYKKTTPLSA-N
2.1.4 Canonical SMILES
CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.1.5 Isomeric SMILES
CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
2.2 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 488.5 g/mol
Molecular Formula C22H28N6O7
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass488.20194725 g/mol
Monoisotopic Mass488.20194725 g/mol
Topological Polar Surface Area179 A^2
Heavy Atom Count35
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1