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8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione , CAS No.851941-94-1

CAS: 851941-94-1 Cat. No.: F668880 Molecular Weight: 442.5 PubChem CID: 4894361
COA
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione - CAS No(851941-94-1) by Aladdin Scientific
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Synonyms
SMR000016478 | MLS000101916 | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione | 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione | BDBM30972 | cid
Storage
Room temperature
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1mg
F668880-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

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5mg
F668880-5mg
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
SMR000016478 | MLS000101916 | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1, 3-dimethyl-7-(3-methylbutyl)-3, 7-dihydro-1H-purine-2, 6-dione | 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1, 3-dimethyl-7-(3-methylbutyl)purine-2, 6-dione | BDBM30972 | cid
Storage
Room temperature
Action Type
INHIBITOR
Product Properties
ALogP1.4
Names and Identifiers
Canonical SmilesCC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4=CC=CO4
IUPAC Name8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
InChIKeyAGUUKKXWABRVBZ-UHFFFAOYSA-N
INCHI1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
Isomeric SMILES CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4=CC=CO4
PubChem CID 4894361
Molecular Weight 442.5

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines
SubclassPurines and purine derivatives
Intermediate Tree Nodes Not available
Direct ParentXanthines
Alternative Parents 6-oxopurines  Alkaloids and derivatives  2-heteroaryl carboxamides  Furoic acid and derivatives  Aralkylamines  N-alkylpiperazines  Pyrimidones  N-substituted imidazoles  Heteroaromatic compounds  Tertiary carboxylic acid amides  Vinylogous amides  Ureas  Lactams  Amino acids and derivatives  Trialkylamines  Azacyclic compounds  Oxacyclic compounds  Organic oxides  Hydrocarbon derivatives  Organooxygen compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Pyrimidone - N-alkylpiperazine - Aralkylamine - Pyrimidine - 1,4-diazinane - Piperazine - N-substituted imidazole - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Amino acid or derivatives - Carboxamide group - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ALDH1A1 Tchem Retinal dehydrogenase 1 (4 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH5A1 Tclin Succinate semialdehyde dehydrogenase (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1B1 Tchem Aldehyde dehydrogenase X (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTT Tchem Huntingtin (19182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH4A1 Tbio Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aldh1l1 Cytosolic 10-formyltetrahydrofolate dehydrogenase (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight442.500 g/mol
XLogP31.400
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass442.233 Da
Monoisotopic Mass442.233 Da
Topological Polar Surface Area95.100 Ų
Heavy Atom Count32
Formal Charge0
Complexity725.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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