3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine

C23H24N4O3S — CID 141194540

IUPAC3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
SMILESCOc1cc(Sc2nc3cncn(CCCc4ccccc4)c-3n2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O3S/c1-28-19-12-17(13-20(29-2)21(19)30-3)31-23-25-18-14-24-15-27(22(18)26-23)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3
InChIKeyLUFVBULQBAFCAQ-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.59
Rot. Bonds9

About 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine

3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine (PubChem CID 141194540) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine.

Molecular Properties

Compound Name3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
PubChem CID141194540
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
SMILESCOc1cc(Sc2nc3cncn(CCCc4ccccc4)c-3n2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O3S/c1-28-19-12-17(13-20(29-2)21(19)30-3)31-23-25-18-14-24-15-27(22(18)26-23)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3
InChIKeyLUFVBULQBAFCAQ-UHFFFAOYSA-N
XLogP4.59
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
CID 141194549
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
(1S)-1-[3-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 104941869
6-(2-methoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-2-pyridin-4-ylpyrimidin-4-amine
CID 59824418
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
2-methyl-6-[3-(3-phenylpropyl)imidazol-4-yl]piperidine
CID 114718231
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
ethyl 3-[(3,4,5-trimethoxyphenyl)methyl]imidazole-4-carboxylate
CID 44597526

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The IUPAC name of 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine (CID 141194540) is 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine.
What is the SMILES notation for 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The canonical SMILES for 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine is COc1cc(Sc2nc3cncn(CCCc4ccccc4)c-3n2)cc(OC)c1OC.
What is the InChIKey of 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The InChIKey is LUFVBULQBAFCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-28-19-12-17(13-20(29-2)21(19)30-3)31-23-25-18-14-24-15-27(22(18)26-23)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3.
What are the key properties of 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine has a molecular weight of 436.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)-8-(3,4,5-trimethoxyphenyl)sulfanylpurine is sourced from PubChem (CID 141194540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).