Canonical Smiles	C1=NC(=C2C(=N1)N(C=N2)CC(CO)O)N
IUPAC Name	(2S)-3-(6-aminopurin-9-yl)propane-1,2-diol
InChIKey	GSLQFBVNOFBPRJ-YFKPBYRVSA-N
INCHI	1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1
Isomeric SMILES	C1=NC(=C2C(=N1)N(C=N2)C[C@@H](CO)O)N
Molecular Weight	209.21
Reaxy-Rn	990757
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=990757&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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	6-aminopurines
Alternative Parents	Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Secondary alcohols 1,2-diols Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-aminopurine - Aminopyrimidine - Imidolactam - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - 1,2-diol - Secondary alcohol - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - 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

3D Structure

Associated Targets(Human)

AHCY Tchem Adenosylhomocysteinase (1 Activities)

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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

WI-38 (2654 Activities)

Molecular Weight	209.210 g/mol
XLogP3	-1.500
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	209.091 Da
Monoisotopic Mass	209.091 Da
Topological Polar Surface Area	110.000 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	217.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

(S)-9-(2,3-Dihydroxypropyl)adenine , CAS No.54262-83-8

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📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

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Advanced Data

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