8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C18H20N4O5 — CID 135512016

IUPAC8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1O
InChIInChI=1S/C18H20N4O5/c1-20-13(19-16-14(20)17(24)22(3)18(25)21(16)2)7-6-10-8-11(26-4)15(23)12(9-10)27-5/h6-9,23H,1-5H3/b7-6+
InChIKeyBBJZNOAPOPJECG-VOTSOKGWSA-N
MW372.38 g/mol
LogP0.86
Rot. Bonds4

About 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 135512016) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID135512016
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1O
InChIInChI=1S/C18H20N4O5/c1-20-13(19-16-14(20)17(24)22(3)18(25)21(16)2)7-6-10-8-11(26-4)15(23)12(9-10)27-5/h6-9,23H,1-5H3/b7-6+
InChIKeyBBJZNOAPOPJECG-VOTSOKGWSA-N
XLogP0.86
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 135512016) is 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1O.
What is the InChIKey of 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BBJZNOAPOPJECG-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-20-13(19-16-14(20)17(24)22(3)18(25)21(16)2)7-6-10-8-11(26-4)15(23)12(9-10)27-5/h6-9,23H,1-5H3/b7-6+.
What are the key properties of 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 372.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 135512016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).