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1,7-Dimethyluric Acid

CAT: 0572-TRC-D479695-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479695-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
33868-03-0
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CN1C(=O)NC2=C(N(C)C(=O)N2)C1=O
Molecular Formula
C7 H8 N4 O3
Molecular Weight
196.16
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
Additionnal Information
IUPAC name: 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,7-Dimethyluric Acid

1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.

CAS Number33868-03-0
PubChem CID91611
IUPAC Name1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
Molecular FormulaC7H8N4O3
Molecular Weight196.16
XLogP-0.2
Topological Polar Surface Area81.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity386
SMILES
CN1C2=C(NC1=O)NC(=O)N(C2=O)C
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,7-Dimethyluric Acid
CAS: 33868-03-0
CID: 91611
Formula: C7H8N4O3
MW: 196.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.16
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass196.05964013
Monoisotopic Mass196.05964013
Topological Polar Surface Area81.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity386
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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