9-[[2-(Acetyloxy)-1-(Hydroxymethyl)Ethoxy]Methyl]-2-Amino-1,9-Dihydro-6H-Purin-6-One

CAS: 88110-89-8 | C11H15N5O5

Loading 3D structure...

CAS Registry Number: 88110-89-8

Molecular Formula: C11H15N5O5

Molecular Mass: 297.27 g/mol

9-[[2-(Acetyloxy)-1-(Hydroxymethyl)Ethoxy]Methyl]-2-Amino-1,9-Dihydro-6H-Purin-6-One

6H-Purin-6-one, 9-[[2-(acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-

9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one

2-[(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-acetoxy-1-propanol

3-Hydroxy-2-((2-imino-6-oxo-2,3-dihydro-1H-purin-9(6H)-yl)methoxy)propyl acetate

CC(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21

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)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	297.27 g/mol	CAS Common Chemistry
	297.27099999999996 g/mol	RDKit
	297.10731858 g/mol	RDKit
Canonical SMILES	O=C1N=C(N)NC2=C1N=CN2COC(CO)COC(=O)C	CAS Common Chemistry
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)	CAS Common Chemistry
InChI Key	InChIKey=YKLKCCHLLFMWQE-UHFFFAOYSA-N	CAS Common Chemistry
Name	9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	9	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	146.34 Å²	RDKit
LogP	-1.1574300000000006	RDKit
Molar Refractivity	67.99000000000001	RDKit