N-{4-[3-Butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-2-methyl-5-nitro-benzenesulfonamide

HCID 10258337
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Basic information

Standard SMILES
CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)nc21
InChIKey
XSHCPPGIURWMIP-UHFFFAOYSA-N
Molecular formula
C30H29FN6O6S
Average molar mass
620.7 g/mol

Names & identifiers

Preferred name
N-{4-[3-Butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-2-methyl-5-nitro-benzenesulfonamide
IUPAC
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide

Names & synonyms

SCHEMBL4614370XSHCPPGIURWMIP-UHFFFAOYSA-NN-{4-[3-Butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-2-methyl-5-nitro-benzenesulfonamide

Database identifiers

PubChem CID
10258337

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
170 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
10
Heavy atoms
44

Related reactions

2 records
New reaction record

Compound notes

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