3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione

C22H30N4O6S — CID 10576624

IUPAC3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(CCC(C)C)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O6S/c1-6-7-11-24-20-19(21(27)25(22(24)28)12-10-15(2)3)26(14-23-20)33(29,30)16-8-9-17(31-4)18(13-16)32-5/h8-9,13-15H,6-7,10-12H2,1-5H3
InChIKeyKGADWSASHAKXLX-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.46
Rot. Bonds10

About 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione

3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione (PubChem CID 10576624) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione
PubChem CID10576624
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(CCC(C)C)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O6S/c1-6-7-11-24-20-19(21(27)25(22(24)28)12-10-15(2)3)26(14-23-20)33(29,30)16-8-9-17(31-4)18(13-16)32-5/h8-9,13-15H,6-7,10-12H2,1-5H3
InChIKeyKGADWSASHAKXLX-UHFFFAOYSA-N
XLogP2.46
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione (CID 10576624) is 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione is CCCCn1c(=O)n(CCC(C)C)c(=O)c2c1ncn2S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione?
The InChIKey is KGADWSASHAKXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-6-7-11-24-20-19(21(27)25(22(24)28)12-10-15(2)3)26(14-23-20)33(29,30)16-8-9-17(31-4)18(13-16)32-5/h8-9,13-15H,6-7,10-12H2,1-5H3.
What are the key properties of 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione?
3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione has a molecular weight of 478.57 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 10576624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).