3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione

C23H28N6O4S — CID 46607759

IUPAC3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(COc3cc(C)ccc3C)o1)n2CC
InChIInChI=1S/C23H28N6O4S/c1-5-7-10-29-20-19(21(30)25-22(29)31)28(6-2)17(24-20)13-34-23-27-26-18(33-23)12-32-16-11-14(3)8-9-15(16)4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyLFCHJCPBMBSYCG-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.58
Rot. Bonds10

About 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione

3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione (PubChem CID 46607759) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
PubChem CID46607759
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(COc3cc(C)ccc3C)o1)n2CC
InChIInChI=1S/C23H28N6O4S/c1-5-7-10-29-20-19(21(30)25-22(29)31)28(6-2)17(24-20)13-34-23-27-26-18(33-23)12-32-16-11-14(3)8-9-15(16)4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,25,30,31)
InChIKeyLFCHJCPBMBSYCG-UHFFFAOYSA-N
XLogP3.58
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione (CID 46607759) is 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(COc3cc(C)ccc3C)o1)n2CC.
What is the InChIKey of 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione?
The InChIKey is LFCHJCPBMBSYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-5-7-10-29-20-19(21(30)25-22(29)31)28(6-2)17(24-20)13-34-23-27-26-18(33-23)12-32-16-11-14(3)8-9-15(16)4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,25,30,31).
What are the key properties of 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione?
3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione has a molecular weight of 484.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 46607759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).