3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione

C27H24N4O4 — CID 166186470

IUPAC3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(-c4ccccc4)o3)n(CC3CCCO3)c12
InChIInChI=1S/C27H24N4O4/c32-26-23-25(31(27(33)29-26)16-18-8-3-1-4-9-18)28-24(30(23)17-20-12-7-15-34-20)22-14-13-21(35-22)19-10-5-2-6-11-19/h1-6,8-11,13-14,20H,7,12,15-17H2,(H,29,32,33)
InChIKeyXQALJTIZJGRMJD-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.04
Rot. Bonds6

About 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione

3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione (PubChem CID 166186470) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
PubChem CID166186470
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(-c4ccccc4)o3)n(CC3CCCO3)c12
InChIInChI=1S/C27H24N4O4/c32-26-23-25(31(27(33)29-26)16-18-8-3-1-4-9-18)28-24(30(23)17-20-12-7-15-34-20)22-14-13-21(35-22)19-10-5-2-6-11-19/h1-6,8-11,13-14,20H,7,12,15-17H2,(H,29,32,33)
InChIKeyXQALJTIZJGRMJD-UHFFFAOYSA-N
XLogP4.04
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)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-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
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-8-(3-chloro-4,5-dimethoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25352472
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
CID 3938268
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
6-amino-9-benzyl-8-oxo-N-(oxolan-2-ylmethyl)-7H-purine-2-carboxamide
CID 11977607
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione (CID 166186470) is 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(-c4ccccc4)o3)n(CC3CCCO3)c12.
What is the InChIKey of 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione?
The InChIKey is XQALJTIZJGRMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-26-23-25(31(27(33)29-26)16-18-8-3-1-4-9-18)28-24(30(23)17-20-12-7-15-34-20)22-14-13-21(35-22)19-10-5-2-6-11-19/h1-6,8-11,13-14,20H,7,12,15-17H2,(H,29,32,33).
What are the key properties of 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione?
3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione has a molecular weight of 468.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione is sourced from PubChem (CID 166186470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).