3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

C25H26N4O3 — CID 41083551

IUPAC3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCCc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H26N4O3/c1-2-17-10-12-19(13-11-17)22-26-23-21(28(22)16-20-9-6-14-32-20)24(30)27-25(31)29(23)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,27,30,31)/t20-/m0/s1
InChIKeyNFRDOQLLCFSNDL-FQEVSTJZSA-N
MW430.51 g/mol
LogP3.34
Rot. Bonds6

About 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 41083551) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID41083551
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCCc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H26N4O3/c1-2-17-10-12-19(13-11-17)22-26-23-21(28(22)16-20-9-6-14-32-20)24(30)27-25(31)29(23)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,27,30,31)/t20-/m0/s1
InChIKeyNFRDOQLLCFSNDL-FQEVSTJZSA-N
XLogP3.34
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
CID 166186470
3-benzyl-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25352472
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
CID 147851458
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
CID 148608207
8-(4-ethylphenyl)-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione
CID 17407526
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (CID 41083551) is 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is CCc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is NFRDOQLLCFSNDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-17-10-12-19(13-11-17)22-26-23-21(28(22)16-20-9-6-14-32-20)24(30)27-25(31)29(23)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,27,30,31)/t20-/m0/s1.
What are the key properties of 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 41083551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).