1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione

C20H26N4O5S — CID 10741496

IUPAC1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)cc2)n(CCCC)c1=O
InChIInChI=1S/C20H26N4O5S/c1-4-6-12-22-18-17(19(25)23(20(22)26)13-7-5-2)24(14-21-18)30(27,28)16-10-8-15(29-3)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFVOKCBYAWPDIJK-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.21
Rot. Bonds9

About 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione

1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione (PubChem CID 10741496) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione
PubChem CID10741496
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)cc2)n(CCCC)c1=O
InChIInChI=1S/C20H26N4O5S/c1-4-6-12-22-18-17(19(25)23(20(22)26)13-7-5-2)24(14-21-18)30(27,28)16-10-8-15(29-3)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFVOKCBYAWPDIJK-UHFFFAOYSA-N
XLogP2.21
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione (CID 10741496) is 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)cc2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione?
The InChIKey is FVOKCBYAWPDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-4-6-12-22-18-17(19(25)23(20(22)26)13-7-5-2)24(14-21-18)30(27,28)16-10-8-15(29-3)9-11-16/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione?
1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione has a molecular weight of 434.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(4-methoxyphenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 10741496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).