1-Methyluric Acid

CAT: 0572-TRC-M338180-50MGSize: 50 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-M338180-50MGSize:50 mg

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CAS Number

708-79-2

Hazard Statement

No Data Available

Purity

>95% (HPLC)

Smiles

CN1C(=O)NC2=C(NC(=O)N2)C1=O

Molecular Formula

C6 H6 N4 O3

Molecular Weight

182.14

InChI

InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

Additionnal Information

IUPAC name: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

1-Methyluric Acid

1-methyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. 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-methylurate anion.

CAS Number	708-79-2
PubChem CID	69726
IUPAC Name	1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
Molecular Formula	C6H6N4O3
Molecular Weight	182.14
XLogP	-0.6
Topological Polar Surface Area	90.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	359

SMILES

CN1C(=O)C2=C(NC(=O)N2)NC1=O

InChI

InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

InChIKey

QFDRTQONISXGJA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 708-79-2

CID: 69726

Formula: C6H6N4O3

MW: 182.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	182.14
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	182.04399007
Monoisotopic Mass	182.04399007
Topological Polar Surface Area	90.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	359
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	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
TRC-M338195-25MG	3-Methyluric Acid
TRC-M338185-10MG	7-Methyluric Acid
TRC-M338185-5MG	7-Methyluric Acid
M338275	9-Methyluric acid
TRC-M338195-250MG	3-Methyluric Acid
TRC-M338185-25MG	7-Methyluric Acid
TRC-M338197-50MG	3-Methyluric Acid-d3
TRC-P335775-25MG	N-Phenylmethyl-7-methyluric Acid
TRC-P335775-5MG	N-Phenylmethyl-7-methyluric Acid
TRC-P335775-10MG	N-Phenylmethyl-7-methyluric Acid

Alternative Products

Catalog	Name
FM08042-01	1-Methyluric acid
sc-213368	1-Methyluric Acid-d3
MBS6028194-01	3-Methyluric Acid
FM08043-01	9-Methyluric acid
MBS5798657	7-Methyluric Acid

1-Methyluric Acid

Chemical Information

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