8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C18H20N4O4 — CID 135665339

IUPAC8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3O)n2C)n(CC)c1=O
InChIInChI=1S/C18H20N4O4/c1-4-21-16-14(17(25)22(5-2)18(21)26)20(3)13(19-16)10-9-11-7-6-8-12(23)15(11)24/h6-10,23-24H,4-5H2,1-3H3/b10-9+
InChIKeyDNSNJBAVHSCRKU-MDZDMXLPSA-N
MW356.38 g/mol
LogP1.52
Rot. Bonds4

About 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 135665339) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID135665339
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3O)n2C)n(CC)c1=O
InChIInChI=1S/C18H20N4O4/c1-4-21-16-14(17(25)22(5-2)18(21)26)20(3)13(19-16)10-9-11-7-6-8-12(23)15(11)24/h6-10,23-24H,4-5H2,1-3H3/b10-9+
InChIKeyDNSNJBAVHSCRKU-MDZDMXLPSA-N
XLogP1.52
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 135704743
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
CID 21460362
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
CID 54536317
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 71695883
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074168
8-[(E)-2-(5-tert-butylthiophen-2-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 146071442
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 71696011

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 135665339) is 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3O)n2C)n(CC)c1=O.
What is the InChIKey of 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is DNSNJBAVHSCRKU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-21-16-14(17(25)22(5-2)18(21)26)20(3)13(19-16)10-9-11-7-6-8-12(23)15(11)24/h6-10,23-24H,4-5H2,1-3H3/b10-9+.
What are the key properties of 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 356.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 135665339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).