3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione

C23H32N4O5 — CID 3291517

IUPAC3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC
InChIInChI=1S/C23H32N4O5/c1-5-8-11-27-21-19(22(28)25-23(27)29)26(12-14-30-4)20(24-21)16-9-10-17(32-13-6-2)18(15-16)31-7-3/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,28,29)
InChIKeyLLXMPJBHBTWIIU-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.19
Rot. Bonds12

About 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione

3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione (PubChem CID 3291517) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione
PubChem CID3291517
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC
InChIInChI=1S/C23H32N4O5/c1-5-8-11-27-21-19(22(28)25-23(27)29)26(12-14-30-4)20(24-21)16-9-10-17(32-13-6-2)18(15-16)31-7-3/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,28,29)
InChIKeyLLXMPJBHBTWIIU-UHFFFAOYSA-N
XLogP3.19
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione (CID 3291517) is 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC.
What is the InChIKey of 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is LLXMPJBHBTWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-8-11-27-21-19(22(28)25-23(27)29)26(12-14-30-4)20(24-21)16-9-10-17(32-13-6-2)18(15-16)31-7-3/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,28,29).
What are the key properties of 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione?
3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 444.53 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3291517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).