8-Bromo-7-(2-Butyn-1-Yl)-3,7-Dihydro-3-Methyl-1H-Purine-2,6-Dione

CAS: 666816-98-4 | C10H9BrN4O2

Loading 3D structure...

CAS Registry Number: 666816-98-4

Molecular Formula: C10H9BrN4O2

Molecular Mass: 297.11 g/mol

8-Bromo-7-(2-Butyn-1-Yl)-3,7-Dihydro-3-Methyl-1H-Purine-2,6-Dione

1H-Purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-

1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-

8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione

3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine

CC#CCn1c(Br)nc2c1c(O)nc(=O)n2C

InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)

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	297.11 g/mol	CAS Common Chemistry
	297.112 g/mol	RDKit
	295.99088762800005 g/mol	RDKit
Canonical SMILES	O=C1NC(=O)N(C=2N=C(Br)N(C12)CC#CC)C	CAS Common Chemistry
InChI	InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)	CAS Common Chemistry
InChI Key	InChIKey=HFZOBQSHTNNKFY-UHFFFAOYSA-N	CAS Common Chemistry
Name	8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	72.94 Å²	RDKit
LogP	0.6213999999999997	RDKit
Molar Refractivity	65.58380000000001	RDKit