1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C25H34N4O5 — CID 6448607

IUPAC1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCCC)c1=O
InChIInChI=1S/C25H34N4O5/c1-7-9-13-28-23-21(24(30)29(25(28)31)14-10-8-2)27(3)20(26-23)12-11-17-15-18(32-4)22(34-6)19(16-17)33-5/h11-12,15-16H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyIESVYUIVHGVRBK-VAWYXSNFSA-N
MW470.57 g/mol
LogP3.69
Rot. Bonds11

About 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 6448607) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID6448607
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCCC)c1=O
InChIInChI=1S/C25H34N4O5/c1-7-9-13-28-23-21(24(30)29(25(28)31)14-10-8-2)27(3)20(26-23)12-11-17-15-18(32-4)22(34-6)19(16-17)33-5/h11-12,15-16H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyIESVYUIVHGVRBK-VAWYXSNFSA-N
XLogP3.69
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 6448607) is 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is CCCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is IESVYUIVHGVRBK-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-7-9-13-28-23-21(24(30)29(25(28)31)14-10-8-2)27(3)20(26-23)12-11-17-15-18(32-4)22(34-6)19(16-17)33-5/h11-12,15-16H,7-10,13-14H2,1-6H3/b12-11+.
What are the key properties of 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 470.57 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 6448607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).