Pamabrom

CAT: 0127-BUP14006-05Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP14006-05Size:1 g

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CAS Number

606-04-2

Purity

=98%

Smiles

CC(C)(N)CO.Cn1c2nc(Br)[nH]c2c(=O)n(C)c1=O

Chemical Information

Pamabrom

Pamabrom is a mixture containing 2-amino-2-methyl-1-propanol and 8-bromotheophylline (a methylxanthine) in a 1:1 ratio, with mild diuretic activity.

CAS Number	606-04-2
PubChem CID	11806
IUPAC Name	2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione
Molecular Formula	C11H18BrN5O3
Molecular Weight	348.20
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	340

SMILES

CC(C)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br

InChI

InChI=1S/C7H7BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3,(H,9,10);6H,3,5H2,1-2H3

InChIKey

ATOTUUBRFJHZQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 606-04-2

CID: 11806

Formula: C11H18BrN5O3

MW: 348.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	348.20
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	347.05930
Monoisotopic Mass	347.05930
Topological Polar Surface Area	116 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	340
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	2
Compound Is Canonicalized	Yes