8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C18H22N4O3 — CID 10854786

IUPAC8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3/b9-8+
InChIKeyMPIGEBRLDLUWDT-CMDGGOBGSA-N
MW342.40 g/mol
LogP2.48
Rot. Bonds6

About 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 10854786) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID10854786
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3/b9-8+
InChIKeyMPIGEBRLDLUWDT-CMDGGOBGSA-N
XLogP2.48
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 10854786) is 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is MPIGEBRLDLUWDT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-10-21-16-15(17(23)22(11-5-2)18(21)24)20(3)14(19-16)9-8-13-7-6-12-25-13/h6-9,12H,4-5,10-11H2,1-3H3/b9-8+.
What are the key properties of 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 10854786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).