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

C21H28N4O6S — CID 10718949

IUPAC1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O
InChIInChI=1S/C21H28N4O6S/c1-5-7-11-23-19-18(20(26)24(21(23)27)12-8-6-2)25(14-22-19)32(28,29)15-9-10-16(30-3)17(13-15)31-4/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyHKZQRKPXNBQUSQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.21
Rot. Bonds10

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

1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione (PubChem CID 10718949) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
PubChem CID10718949
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O
InChIInChI=1S/C21H28N4O6S/c1-5-7-11-23-19-18(20(26)24(21(23)27)12-8-6-2)25(14-22-19)32(28,29)15-9-10-16(30-3)17(13-15)31-4/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyHKZQRKPXNBQUSQ-UHFFFAOYSA-N
XLogP2.21
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.21
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)sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione (CID 10718949) is 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
The InChIKey is HKZQRKPXNBQUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-5-7-11-23-19-18(20(26)24(21(23)27)12-8-6-2)25(14-22-19)32(28,29)15-9-10-16(30-3)17(13-15)31-4/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of 1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione?
1,3-dibutyl-7-(3,4-dimethoxyphenyl)sulfonylpurine-2,6-dione has a molecular weight of 464.54 g/mol, XLogP of 2.21, 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)sulfonylpurine-2,6-dione is sourced from PubChem (CID 10718949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).