3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione

C15H24N4O3 — CID 110882468

IUPAC3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C15H24N4O3/c1-4-7-9-19-13-12(14(21)17(6-3)15(19)22)18(8-5-2)11(10-20)16-13/h20H,4-10H2,1-3H3
InChIKeyNFTHYHODJLXKEH-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.08
Rot. Bonds7

About 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione

3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione (PubChem CID 110882468) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
PubChem CID110882468
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C15H24N4O3/c1-4-7-9-19-13-12(14(21)17(6-3)15(19)22)18(8-5-2)11(10-20)16-13/h20H,4-10H2,1-3H3
InChIKeyNFTHYHODJLXKEH-UHFFFAOYSA-N
XLogP1.08
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
CID 55572717
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 112842947
1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
CID 82464642
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55480118
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 55480119
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
CID 98790310
7-(2-aminoethyl)-1,3,8-triethylpurine-2,6-dione
CID 82466049
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione (CID 110882468) is 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione is CCCCn1c(=O)n(CC)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione?
The InChIKey is NFTHYHODJLXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-7-9-19-13-12(14(21)17(6-3)15(19)22)18(8-5-2)11(10-20)16-13/h20H,4-10H2,1-3H3.
What are the key properties of 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione?
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione has a molecular weight of 308.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 110882468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).