Dasami Lab

1 2D Structure

CAS 194154-40-0

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 Formula	C₂₂H₂₈N₆O₇
Molecular Weight	488.5 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	488.20194725 g/mol
Monoisotopic Mass	488.20194725 g/mol
Topological Polar Surface Area	179 A^2
Heavy Atom Count	35
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1