Products for Research Use Only
RegisterLogin

Caffeine Impurity 13

CAT: 1299-RM-C010613-02Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1299-RM-C010613-02Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
5415-44-1
Synonyms
1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8 (3H) -trione
Molecular Formula
C8H10N4O3
Molecular Weight
210.19
Target Alternative Name
Caffeine
Product Name Synonym
1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8 (3H) -trione

Chemical Information

1,3,7-Trimethyluric acid

1,3,7-trimethyluric acid is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a mouse metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.

CAS Number5415-44-1
PubChem CID79437
IUPAC Name1,3,7-trimethyl-9H-purine-2,6,8-trione
Molecular FormulaC8H10N4O3
Molecular Weight210.19
XLogP-0.4
Topological Polar Surface Area73
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity414
SMILES
CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
InChIKey
BYXCFUMGEBZDDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3,7-Trimethyluric acid
CAS: 5415-44-1
CID: 79437
Formula: C8H10N4O3
MW: 210.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.19
XLogP3-0.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass210.07529019
Monoisotopic Mass210.07529019
Topological Polar Surface Area73 Ų
Heavy Atom Count15
Formal Charge0
Complexity414
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

Related Products

CatalogName
RM-C010612-01Caffeine EP Impurity E (caffeidine)
RM-C010611-01Caffeine Impurity 11
RM-C010617-01Caffeine Impurity 17
RM-C010609-01Caffeine Impurity 9
RM-C010618-01Caffeine Impurity 18
RM-C010610-01Caffeine Impurity 10
RM-C010608-01Caffeine Impurity 8
RM-C010615-01Caffeine Impurity 15
RM-C010616-01Caffeine Impurity 16
RM-C010614-01Caffeine Impurity 14

Alternative Products

CatalogName
AR-C01077-01Caffeine Impurity 4
AR-C01076-01Caffeine Impurity 3
AR-C01078-01Caffeine Impurity 5
AR-C01081-01Caffeine Impurity 8
AR-C05714-01Caffeine Impurity 10
AR-C05713-01Caffeine Impurity 9
KL-02-00605-01Caffeine EP Impurity D
AR-T01780-01Caffeine EP Impurity B
CS-O-63275N-Nitroso Caffeine Impurity 1
AR-C05715-01Caffeine Impurity 3-13C-d3

Popular Products