Details of the Drug

General Information of Drug (ID: DMISL9R)

Drug Name

3-(6-Amino-purin-9-yl)-4-butoxy-butan-2-ol

Synonyms

CHEMBL606665; ZINC13835548

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.34

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H21N5O2
IUPAC Name: (2S)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol
Canonical SMILES: CCCCOCC([C@H](C)O)N1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C13H21N5O2/c1-3-4-5-20-6-10(9(2)19)18-8-17-11-12(14)15-7-16-13(11)18/h7-10,19H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10?/m0/s1
InChIKey: JLZPQJZPCMKWRD-RGURZIINSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Adenosine deaminase inhibitors: synthesis and biological evaluation of unsaturated, aromatic, and oxo derivatives of (+)-erythro-9-(2'S-hydroxy-3'R... J Med Chem. 2000 Nov 30;43(24):4694-700.