1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[9-(1,3-dihydroxypropan-2-yloxymethyl)-6-oxo-3H-purin-2-yl]acetamide

2.1.2 InChI

InChI=1S/C11H15N5O5/c1-6(19)13-11-14-9-8(10(20)15-11)12-4-16(9)5-21-7(2-17)3-18/h4,7,17-18H,2-3,5H2,1H3,(H2,13,14,15,19,20)

2.1.3 InChI Key

WAXOOKOPOHWGBE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅N₅O₅
Molecular Weight	297.27 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	297.10731860 g/mol
Monoisotopic Mass	297.10731860 g/mol
Topological Polar Surface Area	138 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	439
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

CAS 84245-12-5