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2-[6-[(2-Chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

HCID 3829522
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
OCC1OC(n2cnc3c(NCc4ccccc4Cl)ncnc32)C(O)C1O
InChIKey
AIFYZXYYAFRRQV-UHFFFAOYSA-N
Molecular formula
C17H18ClN5O4
Average molar mass
391.8 g/mol

Names & identifiers

Preferred name
2-[6-[(2-Chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC
2-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database identifiers

PubChem CID
3829522

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
126 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
27
Formal charge
0
Complexity
506

Related reactions

1 records
New reaction record
HRID 1213206 reaction equation
HRID 1213206As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes