1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione

C24H23ClN4O2S — CID 1013499

IUPAC1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
SMILESC/C(Cl)=C/CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C24H23ClN4O2S/c1-17(25)13-14-32-23-26-21-20(28(23)15-18-9-5-3-6-10-18)22(30)29(24(31)27(21)2)16-19-11-7-4-8-12-19/h3-13H,14-16H2,1-2H3/b17-13-
InChIKeyILBOKBKKRWRYIJ-LGMDPLHJSA-N
MW466.99 g/mol
LogP4.23
Rot. Bonds7

About 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione

1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione (PubChem CID 1013499) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
PubChem CID1013499
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
SMILESC/C(Cl)=C/CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C24H23ClN4O2S/c1-17(25)13-14-32-23-26-21-20(28(23)15-18-9-5-3-6-10-18)22(30)29(24(31)27(21)2)16-19-11-7-4-8-12-19/h3-13H,14-16H2,1-2H3/b17-13-
InChIKeyILBOKBKKRWRYIJ-LGMDPLHJSA-N
XLogP4.23
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1124893
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048

Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione (CID 1013499) is 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione is C/C(Cl)=C/CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione?
The InChIKey is ILBOKBKKRWRYIJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-17(25)13-14-32-23-26-21-20(28(23)15-18-9-5-3-6-10-18)22(30)29(24(31)27(21)2)16-19-11-7-4-8-12-19/h3-13H,14-16H2,1-2H3/b17-13-.
What are the key properties of 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione?
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione has a molecular weight of 466.99 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 1013499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).