3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione

C21H24N6O2S — CID 55547298

IUPAC3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncc(-c3ccccc3)[nH]1)n2CC
InChIInChI=1S/C21H24N6O2S/c1-3-5-11-27-18-17(19(28)25-21(27)29)26(4-2)16(24-18)13-30-20-22-12-15(23-20)14-9-7-6-8-10-14/h6-10,12H,3-5,11,13H2,1-2H3,(H,22,23)(H,25,28,29)
InChIKeyJIKNWFZCOLVFQT-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.39
Rot. Bonds8

About 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione (PubChem CID 55547298) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
PubChem CID55547298
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncc(-c3ccccc3)[nH]1)n2CC
InChIInChI=1S/C21H24N6O2S/c1-3-5-11-27-18-17(19(28)25-21(27)29)26(4-2)16(24-18)13-30-20-22-12-15(23-20)14-9-7-6-8-10-14/h6-10,12H,3-5,11,13H2,1-2H3,(H,22,23)(H,25,28,29)
InChIKeyJIKNWFZCOLVFQT-UHFFFAOYSA-N
XLogP3.39
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 166695479
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
CID 16565290
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
CID 167806457
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione (CID 55547298) is 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncc(-c3ccccc3)[nH]1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The InChIKey is JIKNWFZCOLVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-3-5-11-27-18-17(19(28)25-21(27)29)26(4-2)16(24-18)13-30-20-22-12-15(23-20)14-9-7-6-8-10-14/h6-10,12H,3-5,11,13H2,1-2H3,(H,22,23)(H,25,28,29).
What are the key properties of 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione has a molecular weight of 424.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 55547298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).