Details of the Drug

General Information of Drug (ID: DMH0ZVR)

Drug Name

1-benzyl-5'-O-tritylinosine

Synonyms

CHEMBL441540; 5'-O-trityl-1-benzylinosine; 1-benzyl-5''-O-tritylinosine; AUYLAWYEMLZGBM-QSYCCZFCSA-N

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): 1

Molecular Weight (mw)

600.7

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C36H32N4O5
IUPAC Name: 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]purin-6-one
Canonical SMILES: C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI: InChI=1S/C36H32N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h1-20,23-24,29,31-32,35,41-42H,21-22H2/t29-,31-,32-,35-/m1/s1
InChIKey: AUYLAWYEMLZGBM-QSYCCZFCSA-N