3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione

C20H30N4O3 — CID 54028870

IUPAC3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2CCC(=O)CCC)n(C2CC2)c1=O
InChIInChI=1S/C20H30N4O3/c1-3-5-6-7-12-23-19(26)17-18(24(20(23)27)15-9-10-15)21-14-22(17)13-11-16(25)8-4-2/h14-15H,3-13H2,1-2H3
InChIKeyLEDWAEIEKRJCIB-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.03
Rot. Bonds11

About 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione

3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione (PubChem CID 54028870) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione
PubChem CID54028870
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2CCC(=O)CCC)n(C2CC2)c1=O
InChIInChI=1S/C20H30N4O3/c1-3-5-6-7-12-23-19(26)17-18(24(20(23)27)15-9-10-15)21-14-22(17)13-11-16(25)8-4-2/h14-15H,3-13H2,1-2H3
InChIKeyLEDWAEIEKRJCIB-UHFFFAOYSA-N
XLogP3.03
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione?
The IUPAC name of 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione (CID 54028870) is 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione.
What is the SMILES notation for 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione?
The canonical SMILES for 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione is CCCCCCn1c(=O)c2c(ncn2CCC(=O)CCC)n(C2CC2)c1=O.
What is the InChIKey of 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione?
The InChIKey is LEDWAEIEKRJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-5-6-7-12-23-19(26)17-18(24(20(23)27)15-9-10-15)21-14-22(17)13-11-16(25)8-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione?
3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione has a molecular weight of 374.49 g/mol, XLogP of 3.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-hexyl-7-(3-oxohexyl)purine-2,6-dione is sourced from PubChem (CID 54028870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).