butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione

C24H37N5O3 — CID 145188695

IUPACbutane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
SMILESCCCC.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCC3)n(C)c2=O)on1
InChIInChI=1S/C20H27N5O3.C4H10/c1-14-11-16(28-22-14)9-5-6-10-25-19(26)17-18(23(2)20(25)27)21-13-24(17)12-15-7-3-4-8-15;1-3-4-2/h11,13,15H,3-10,12H2,1-2H3;3-4H2,1-2H3
InChIKeyFDTKUMCEBWFICM-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.21
Rot. Bonds8

About butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione

butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione (PubChem CID 145188695) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione.

Molecular Properties

Compound Namebutane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
PubChem CID145188695
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Namebutane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
SMILESCCCC.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCC3)n(C)c2=O)on1
InChIInChI=1S/C20H27N5O3.C4H10/c1-14-11-16(28-22-14)9-5-6-10-25-19(26)17-18(23(2)20(25)27)21-13-24(17)12-15-7-3-4-8-15;1-3-4-2/h11,13,15H,3-10,12H2,1-2H3;3-4H2,1-2H3
InChIKeyFDTKUMCEBWFICM-UHFFFAOYSA-N
XLogP4.21
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]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 butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione?
The IUPAC name of butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione (CID 145188695) is butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione.
What is the SMILES notation for butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione?
The canonical SMILES for butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione is CCCC.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCC3)n(C)c2=O)on1.
What is the InChIKey of butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione?
The InChIKey is FDTKUMCEBWFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.C4H10/c1-14-11-16(28-22-14)9-5-6-10-25-19(26)17-18(23(2)20(25)27)21-13-24(17)12-15-7-3-4-8-15;1-3-4-2/h11,13,15H,3-10,12H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione?
butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione has a molecular weight of 443.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione is sourced from PubChem (CID 145188695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).