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Caffeine Impurity 3

CAT: 1596-AR-C01076-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01076-03Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19893-78-8
Synonyms
N- (6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl) acetamide;5-Acetylamino-6-amino-3-methyluracil; N- (4-Amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl) acetamide; 5-acetamido-6-amino-3-methyl-uracil;5-acetamido-6-amino-3-methyl-uracil
Molecular Formula
C7H10N4O3
Molecular Weight
198.18
API Name
Caffeine

Chemical Information

5-Acetylamino-6-amino-3-methyluracil

5-Acetylamino-6-amino-3-methyluracil is an aromatic amide.

CAS Number19893-78-8
PubChem CID88299
IUPAC NameN-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
Molecular FormulaC7H10N4O3
Molecular Weight198.18
XLogP-1.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity347
SMILES
CC(=O)NC1=C(NC(=O)N(C1=O)C)N
InChI
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)
InChIKey
POQOTWQIYYNXAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetylamino-6-amino-3-methyluracil
CAS: 19893-78-8
CID: 88299
Formula: C7H10N4O3
MW: 198.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.18
XLogP3-1.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass198.07529019
Monoisotopic Mass198.07529019
Topological Polar Surface Area105 Ų
Heavy Atom Count14
Formal Charge0
Complexity347
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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