1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione

C22H30N4O6S — CID 10624486

IUPAC1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O
InChIInChI=1S/C22H30N4O6S/c1-6-8-12-24-20-19(21(27)25(22(24)28)13-9-7-2)26(15(3)23-20)33(29,30)16-10-11-17(31-4)18(14-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyPVLQDACSXCMAKH-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.52
Rot. Bonds10

About 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione

1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione (PubChem CID 10624486) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione
PubChem CID10624486
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O
InChIInChI=1S/C22H30N4O6S/c1-6-8-12-24-20-19(21(27)25(22(24)28)13-9-7-2)26(15(3)23-20)33(29,30)16-10-11-17(31-4)18(14-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyPVLQDACSXCMAKH-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione (CID 10624486) is 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione is CCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione?
The InChIKey is PVLQDACSXCMAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-6-8-12-24-20-19(21(27)25(22(24)28)13-9-7-2)26(15(3)23-20)33(29,30)16-10-11-17(31-4)18(14-16)32-5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione?
1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione has a molecular weight of 478.57 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonyl-8-methylpurine-2,6-dione is sourced from PubChem (CID 10624486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).