Sonrisas canónicas	C1=CC=C(C=C1)CN2C3=C(C(=O)NC(=N3)N)N=C2N
IUPAC Name	2,8-diamino-9-benzyl-1H-purin-6-one
InChIKey	DPDYTYOWSIRPMB-UHFFFAOYSA-N
INCHI	1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
Isómeros SMILES	C1=CC=C(C=C1)CN2C3=C(C(=O)NC(=N3)N)N=C2N
Peso molecular	256.26
Reaxy-Rn	5825459
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5825459&ln=

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📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Clase Imidazopyrimidines
    - Subclass Purines and purine derivatives
      - Level5 Purinones
        Level6 Hypoxanthines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Purinones
Direct Parent	Hypoxanthines
Alternative Parents	6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Benzene and substituted derivatives Aminoimidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-oxopurine - Hypoxanthine - Aminopyrimidine - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azacycle - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Primary amine - Organopnictogen compound - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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

Estructura 3D

Objetivos asociados (humanos)

PNP Tclin Purine nucleoside phosphorylase (4 Activities)

Discover Target: PNP

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

A498 (42825 Activities)

Peso molecular	256.260 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	256.107 Da
Monoisotopic Mass	256.107 Da
Topological Polar Surface Area	111.000 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	392.000
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

8-Amino-9-benzylguanine , CAS No.100890-94-6

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