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Small Molecules & Compound Libraries
WAY-310445 - 10mM in DMSO, high purity , CAS No.7499-93-6

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WAY-310445 - 10mM in DMSO, high purity , CAS No.7499-93-6

COA

Grade & Purity:

10mM in DMSO

Cas Number: 7499-93-6
Molecular Weight: 313.35
PubChem CID: 343657

In stock

Item Number

W425826

Grouped product items
SKU	Size	Availability	Price	Qty
W425826-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$241.90

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Compound libraries (12325)

Basic Description

Synonyms	7499-93-6 \| CHEMBL1927677 \| 1,3,7-Trimethyl-8-(phenethylamino)-3,7-dihydro-1H-purine-2,6-dione \| 1,3,7-trimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione \| NSC400066 \| CBMicro_046949 \| ChemDiv2_003836 \| Oprea1_060015 \| 1,3,7-trimethyl-8-(2-phenylet
Specifications & Purity	10mM in DMSO
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	MAO inhibitor

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	Xanthines
Alternative Parents	6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Benzene and substituted derivatives Aminoimidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Imidazole - Azole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This 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
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

Product Properties

ALogP	2.155
HBD Count	1
Rotatable Bond	4

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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	1,3,7-trimethyl-8-(2-phenylethylamino)purine-2,6-dione
INCHI	InChI=1S/C16H19N5O2/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)17-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKey	PDMRCZKKXHBCCP-UHFFFAOYSA-N
Smiles	CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
Isomeric SMILES	CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
PubChem CID	343657
Molecular Weight	313.35

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

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

Analytical Chart:

Chemical and Physical Properties

DMSO(mM) Max Solubility	10
Molecular Weight	313.350 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	313.154 Da
Monoisotopic Mass	313.154 Da
Topological Polar Surface Area	70.500 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	465.000
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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