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Bamifylline Impurity1

CAT: 1299-RM-B101001-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B101001-02Size:25 mg
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CAS Number
28822-58-4
Synonyms
3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione
Molecular Formula
C10H14N4O2
Molecular Weight
222.25
Target Alternative Name
Bamifylline
Product Name Synonym
3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

Chemical Information

3-Isobutyl-1-methylxanthine

3-isobutyl-1-methyl-7H-xanthine is a 3-isobutyl-1-methylxanthine. It is functionally related to a 7H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-9H-xanthine.

CAS Number28822-58-4
PubChem CID3758
IUPAC Name1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Molecular FormulaC10H14N4O2
Molecular Weight222.24
XLogP1.5
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity318
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKey
APIXJSLKIYYUKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Isobutyl-1-methylxanthine
CAS: 28822-58-4
CID: 3758
Formula: C10H14N4O2
MW: 222.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.24
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass222.11167570
Monoisotopic Mass222.11167570
Topological Polar Surface Area69.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity318
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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442101-01Bamifylline
HY-121453Bamifylline (hydrochloride)
FB170638Bamifylline hydrochloride
HY-121453RBamifylline (hydrochloride) (Standard)

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