3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione

C17H20N4O6S — CID 10501593

IUPAC3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N4O6S/c1-4-5-8-20-15-14(16(22)19-17(20)23)21(10-18-15)28(24,25)11-6-7-12(26-2)13(9-11)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,22,23)
InChIKeyLSLCLFOSECWTPV-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.94
Rot. Bonds7

About 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione

3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione (PubChem CID 10501593) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
PubChem CID10501593
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N4O6S/c1-4-5-8-20-15-14(16(22)19-17(20)23)21(10-18-15)28(24,25)11-6-7-12(26-2)13(9-11)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,22,23)
InChIKeyLSLCLFOSECWTPV-UHFFFAOYSA-N
XLogP0.94
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione (CID 10501593) is 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
The InChIKey is LSLCLFOSECWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-4-5-8-20-15-14(16(22)19-17(20)23)21(10-18-15)28(24,25)11-6-7-12(26-2)13(9-11)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,22,23).
What are the key properties of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione has a molecular weight of 408.44 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 10501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).