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7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione

HCID 81972
NotesReactions
Basic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
7464-93-9
Standard SMILES
Cn1c(=O)c2[nH]c(=O)n(C)c2n(C)c1=O
InChIKey
CWENCZHQIWXCCA-UHFFFAOYSA-N
Molecular formula
C8H10N4O3
Average molar mass
210.19 g/mol
Monoisotopic mass
210.07529019

Overview

1,3,9-Trimethyluric acid is an oxopurine.

Names & identifiers

Preferred name
7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione
IUPAC
1,3,9-trimethyl-7H-purine-2,6,8-trione
English name
7,9-dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione
Molecular formula
C8H10N4O3
Molecular weight
210.19

Names & synonyms

1,3,9-TRIMETHYLURIC ACID7464-93-97,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trioneEINECS 231-258-41,3,9-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneDTXSID10225621NSC 4001351,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione1,3,9-TrimethylateRefChem:1056211,3,9-Trimethylic acidDTXCID40148112
Show more names
231-258-41,3,9-trimethyl-7H-purine-2,6,8-trione1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3,9-trimethyl-1,3,9-Trimethyl-7H-purine-2,6,8(1H,3H,9H)-trioneNSC400135starbld00378961?3?9-Trimethyluric acidorb1680678

Database identifiers

CAS
7464-93-9
PubChem CID
81972
DTXSID
DTXSID10225621
ChEBI
CHEBI:174053
EC Number
231-258-4
Nikkaji
J278.871C

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
73 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
15
Formal charge
0
Complexity
414

Experimental & physicochemical properties

Melting Point335 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
347 °C · 347 °C (decomp)
Density
1.55 · 1.55±0.1 g/cm3(Predicted)
pka
5.66 · 5.66±0.50(Predicted)

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm
Applications · 1 item

Uses1,3,9-Trimethyluric Acid has been found in rat urine as a metabolite of Caffeine (C080100), a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses.

Upstream & downstream products

Upstream raw materials

6-chloro-1,3-dimethyl-5-nitro-pyrimidine-2,4-quinone5-amino-1,3-dimethyl-6-(methylamino)-1,2,3,4-tetr ahydropyrimidine-2,4-dione1,1'-Carbonyldiimidazole

Suppliers14 total

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]

Additional notes

DefinitionChEBI: 1,3,9-Trimethyluric acid is an oxopurine.