Dasami Lab

1 2D Structure

CAS 124832-31-1

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 Formula	C₂₁H₂₆N₆O₆
Molecular Weight	458.5 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	458.19138257 g/mol
Monoisotopic Mass	458.19138257 g/mol
Topological Polar Surface Area	159 A^2
Heavy Atom Count	33
Formal Charge	0
Complexity	726
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1