Canonical Smiles	C1=NC2=C(N1)C(=NC=N2)NCCO
IUPAC Name	2-(7H-purin-6-ylamino)ethanol
InChIKey	QFSMBOBIZVSDLV-UHFFFAOYSA-N
INCHI	1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)
Isomeric SMILES	C1=NC2=C(N1)C(=NC=N2)NCCO
Molecular Weight	179.18
Reaxy-Rn	12958
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12958&ln=

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives
      - Level5 6-aminopurines
        Level6 6-alkylaminopurines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	6-aminopurines
Direct Parent	6-alkylaminopurines
Alternative Parents	Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-alkylaminopurine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Secondary amine - Alkanolamine - Azacycle - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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

3D Structure

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

A498 (42825 Activities)

Molecular Weight	179.180 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	179.081 Da
Monoisotopic Mass	179.081 Da
Topological Polar Surface Area	86.700 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	167.000
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

2-(1H-Purin-6-ylamino)ethanol , CAS No.4551-95-5

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📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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