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1,3-Dimethyluric acid

1,3-Dimethyluric acid structure

CAS No:
944-73-0
Formula:
C7H8N4O3
Chemical Name:
1,3-Dimethyluric acid
Synonyms:
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3-dimethyl-;Uric acid,1,3-dimethyl-;7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione;1,3-Dimethyluric acid;Oxytheophylline;Ba 2751;NSC 95854;1,3-Dimethyl-7,9-dihydropurine-2,6,8-trione;1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione;7026-70-2
Categories:
Biochemical Engineering > Nucleoside Drugs

Description

1,3-Dimethyluric acid is a product of theophylline metabolism in man. 1,3-Dimethyluric acid is one of the purine components in urinary calculi.

Solid

1,3-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.

1,3-Dimethyluric acid Basic Attributes

Molecular Weight：

196.16

Exact Mass：

196.16

EC Number：

213-410-1

UNII：

C222JTI9I3

NSC Number：

95854

DSSTox ID：

DTXSID50241466

HScode：

29339900

Characteristics

PSA：

92.65000

XLogP3：

-0.5

Appearance：

Solid

Density：

1.63g/cm3

Melting Point：

318-318.5 °C

Boiling Point：

520.2ºC at 760mmHg

Flash Point：

268.4ºC

Refractive Index：

1.675

Water Solubility：

1 M NH4OH: soluble50mg/mL, clear to slightly hazy, colorless to faintly yellow

Storage Conditions：

−20°C

Collision Cross Section：

142.5 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|134.24 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

24/25

RTECS Number：

UP0783700

Drug Information

Metabolism/Metabolites：

1,3-Dimethyluric acid is a known human metabolite of theophylline.

MeSH Entry Terms：

1,3-dimethyluric acid

Computed Properties

Molecular Weight:196.16
XLogP3:-0.5
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

Material

Sulfuric acid

Nitric acid

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1,3-Dimethyluric acid

CAS No.: 944-73-0

Grade: Industrial Grade

Content: 95%

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CAS No.: 944-73-0

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Guide of 1,3-Dimethyluric acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Material
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