7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione

C14H18N6O3 — CID 36682222

IUPAC7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCc1noc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C14H18N6O3/c1-4-5-6-9-16-10(23-17-9)7-20-8-15-12-11(20)13(21)19(3)14(22)18(12)2/h8H,4-7H2,1-3H3
InChIKeyWKGDBFKKPGNICO-UHFFFAOYSA-N
MW318.34 g/mol
LogP0.21
Rot. Bonds5

About 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 36682222) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID36682222
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCc1noc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C14H18N6O3/c1-4-5-6-9-16-10(23-17-9)7-20-8-15-12-11(20)13(21)19(3)14(22)18(12)2/h8H,4-7H2,1-3H3
InChIKeyWKGDBFKKPGNICO-UHFFFAOYSA-N
XLogP0.21
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 36682222) is 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione is CCCCc1noc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1.
What is the InChIKey of 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WKGDBFKKPGNICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-4-5-6-9-16-10(23-17-9)7-20-8-15-12-11(20)13(21)19(3)14(22)18(12)2/h8H,4-7H2,1-3H3.
What are the key properties of 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 318.34 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 36682222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).