3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione

C25H22N4O4 — CID 51929548

IUPAC3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c(=O)n1C[C@H](O)c1ccccc1
InChIInChI=1S/C25H22N4O4/c30-21(19-10-5-2-6-11-19)16-29-24(31)22-23(26-17-27(22)15-20-12-7-13-33-20)28(25(29)32)14-18-8-3-1-4-9-18/h1-13,17,21,30H,14-16H2/t21-/m0/s1
InChIKeyZQAIGZSIAVRORW-NRFANRHFSA-N
MW442.48 g/mol
LogP2.78
Rot. Bonds7

About 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione

3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione (PubChem CID 51929548) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione
PubChem CID51929548
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c(=O)n1C[C@H](O)c1ccccc1
InChIInChI=1S/C25H22N4O4/c30-21(19-10-5-2-6-11-19)16-29-24(31)22-23(26-17-27(22)15-20-12-7-13-33-20)28(25(29)32)14-18-8-3-1-4-9-18/h1-13,17,21,30H,14-16H2/t21-/m0/s1
InChIKeyZQAIGZSIAVRORW-NRFANRHFSA-N
XLogP2.78
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione with MolForge

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Related Compounds

3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione
CID 51933459
(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
CID 51927585
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 3940386
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione (CID 51929548) is 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c(=O)n1C[C@H](O)c1ccccc1.
What is the InChIKey of 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione?
The InChIKey is ZQAIGZSIAVRORW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-21(19-10-5-2-6-11-19)16-29-24(31)22-23(26-17-27(22)15-20-12-7-13-33-20)28(25(29)32)14-18-8-3-1-4-9-18/h1-13,17,21,30H,14-16H2/t21-/m0/s1.
What are the key properties of 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione?
3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione has a molecular weight of 442.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione is sourced from PubChem (CID 51929548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).