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2-(6-(((Benzhydryloxy)carbonyl)amino)-9H-purin-9-yl)acetic acid - ≥95%, high purity , CAS No.186046-80-0

COA

Grade & Purity:

≥95%

Cas Number: 186046-80-0
Molecular Weight: 403.4
PubChem CID: 15513044

In stock

Item Number

C728443

Grouped product items
SKU	Size	Availability	Price	Qty
C728443-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$40.90
C728443-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$103.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Diphenylmethanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Benzyloxycarbonyls Alpha amino acids and derivatives Purines and purine derivatives Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Diphenylmethane - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Imidazopyrimidine - Purine - Imidolactam - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
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

Names and Identifiers

IUPAC Name	2-[6-(benzhydryloxycarbonylamino)purin-9-yl]acetic acid
INCHI	InChI=1S/C21H17N5O4/c27-16(28)11-26-13-24-17-19(22-12-23-20(17)26)25-21(29)30-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12-13,18H,11H2,(H,27,28)(H,22,23,25,29)
InChIKey	FTKPROASZKHXHB-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=C4C(=NC=N3)N(C=N4)CC(=O)O
Isomeric SMILES	C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=C4C(=NC=N3)N(C=N4)CC(=O)O
PubChem CID	15513044
Molecular Weight	403.4

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	403.400 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	403.128 Da
Monoisotopic Mass	403.128 Da
Topological Polar Surface Area	119.000 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	576.000
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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