CAS 88110-89-8

1 2D Structure

CAS 88110-89-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate

2.1.2 InChI

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

2.1.3 InChI Key

YKLKCCHLLFMWQE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N

2.1.5 Isomeric SMILES

CC(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N

2.2 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅N₅O₅
Molecular Weight	297.27 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	297.10731860 g/mol
Monoisotopic Mass	297.10731860 g/mol
Topological Polar Surface Area	141 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	443
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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