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9-Butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine , CAS No.352519-21-2

COA

Cas Number: 352519-21-2
Molecular Weight: 371.4
PubChem CID: 448965

In stock

Item Number

B668290

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SKU	Size	Availability	Price	Qty
B668290-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B668290-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

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Amino Acid/Protein Metabolism (1836) DNA Damage (697)

Basic Description

Synonyms	PU3 \| 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE \| 9-Butyl-8-(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine \| 9H-Purin-6-amine, 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]- \| 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine \| Purine-Based

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	6-aminopurines
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers N-substituted imidazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-aminopurine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Azacycle - Ether - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1 Activities)

Discover Target: HSP90AB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H1975 (4994 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
INCHI	InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKey	TUOSCZDRWRYPRS-UHFFFAOYSA-N
Smiles	CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3)OC)OC)OC
Isomeric SMILES	CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3)OC)OC)OC
PubChem CID	448965
Molecular Weight	371.4

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	371.400 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	371.196 Da
Monoisotopic Mass	371.196 Da
Topological Polar Surface Area	97.300 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	443.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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