1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione

C20H23F3N4O5S — CID 10672635

IUPAC1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(CCCC)c1=O
InChIInChI=1S/C20H23F3N4O5S/c1-3-5-11-25-17-16(18(28)26(19(25)29)12-6-4-2)27(13-24-17)33(30,31)15-9-7-14(8-10-15)32-20(21,22)23/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMYAKPYBFCIUWAX-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.10
Rot. Bonds9

About 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione

1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione (PubChem CID 10672635) has the molecular formula C20H23F3N4O5S and a molecular weight of 488.49 g/mol. Its IUPAC name is 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione
PubChem CID10672635
Molecular FormulaC20H23F3N4O5S
Molecular Weight488.49 g/mol
Exact Mass488.13
IUPAC Name1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(CCCC)c1=O
InChIInChI=1S/C20H23F3N4O5S/c1-3-5-11-25-17-16(18(28)26(19(25)29)12-6-4-2)27(13-24-17)33(30,31)15-9-7-14(8-10-15)32-20(21,22)23/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMYAKPYBFCIUWAX-UHFFFAOYSA-N
XLogP3.10
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.10
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-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione (CID 10672635) is 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione?
The InChIKey is MYAKPYBFCIUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5S/c1-3-5-11-25-17-16(18(28)26(19(25)29)12-6-4-2)27(13-24-17)33(30,31)15-9-7-14(8-10-15)32-20(21,22)23/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione?
1,3-dibutyl-7-[4-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione has a molecular weight of 488.49 g/mol, XLogP of 3.10, 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-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione is sourced from PubChem (CID 10672635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).