3,7-Dimethyluric acid
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3,7-Dimethyluric acid
structure -
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CAS No:
13087-49-5
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Formula:
C7H8N4O3
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Chemical Name:
3,7-Dimethyluric acid
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Synonyms:
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3,7-dimethyl-;Uric acid,3,7-dimethyl-;7,9-Dihydro-3,7-dimethyl-1H-purine-2,6,8(3H)-trione;8-Hydroxytheobromine;Oxytheobromine;Ba 2754;3,7-Dimethyluric acid;3,7-Dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione;3,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione;123069-87-4;33868-06-3
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CAS No:
Description
Solid
3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a 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 3,7-dimethylurate anion.
Characteristics
81.8 Ų
-1.33 (LogP)|-1.33
>350 °C
133.95 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Drug Information
3,7-Dimethyluric acid is a known human metabolite of theobromine.
3,7-dimethyluric acid
Computed Properties
Molecular Weight:196.16
XLogP3:-1.3
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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