1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione

C11H18N4O3 — CID 4072727

IUPAC1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione
SMILESCCCCN1C(=O)C2NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)
InChIKeyRCDWSMRVDGNVAD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.08
Rot. Bonds4

About 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione

1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione (PubChem CID 4072727) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione.

Molecular Properties

Compound Name1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione
PubChem CID4072727
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione
SMILESCCCCN1C(=O)C2NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)
InChIKeyRCDWSMRVDGNVAD-UHFFFAOYSA-N
XLogP0.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione?
The IUPAC name of 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione (CID 4072727) is 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione.
What is the SMILES notation for 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione?
The canonical SMILES for 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione is CCCCN1C(=O)C2NC(=O)NC2N(CC)C1=O.
What is the InChIKey of 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione?
The InChIKey is RCDWSMRVDGNVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17).
What are the key properties of 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione?
1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione has a molecular weight of 254.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione is sourced from PubChem (CID 4072727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).