1,7-Dimethyluric acid
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1,7-Dimethyluric acid
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CAS No:
33868-03-0
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Formula:
C7H8N4O3
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Chemical Name:
1,7-Dimethyluric acid
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Synonyms:
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,7-dimethyl-;Uric acid,1,7-dimethyl-;7,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trione;1,7-Dimethyluric acid;1,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione;1,7-Dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione;1,7-Dimethyl-3,9-dihydropurine-2,6,8-trione
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CAS No:
Description
Solid
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 human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.
Characteristics
92.65000
-1.74640
1.63g/cm3
382 °C (decomp)
1.675
134.06 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Drug Information
1,7-Dimethyluric acid is a known human metabolite of paraxanthine.
1,7-dimethyluric acid
Computed Properties
Molecular Weight:196.16
XLogP3:-0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:196.05964013
Monoisotopic Mass:196.05964013
Topological Polar Surface Area:81.8
Heavy Atom Count:14
Complexity:386
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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