CAS 86357-14-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2-acetamido-6-oxo-3H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate

2.1.2 InChI

InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)

2.1.3 InChI Key

PEZKHGVZZSQDPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C

2.1.5 Isomeric SMILES

CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉N₅O₇
Molecular Weight	381.34 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	381.12844796 g/mol
Monoisotopic Mass	381.12844796 g/mol
Topological Polar Surface Area	150 A^2
Heavy Atom Count	27
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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