4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile

C24H21N5O3 — CID 41106717

IUPAC4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H21N5O3/c25-13-16-8-10-18(11-9-16)21-26-22-20(28(21)15-19-7-4-12-32-19)23(30)27-24(31)29(22)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12,14-15H2,(H,27,30,31)/t19-/m0/s1
InChIKeyKOFKLHYIDRQJKY-IBGZPJMESA-N
MW427.46 g/mol
LogP2.65
Rot. Bonds5

About 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile

4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile (PubChem CID 41106717) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
PubChem CID41106717
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H21N5O3/c25-13-16-8-10-18(11-9-16)21-26-22-20(28(21)15-19-7-4-12-32-19)23(30)27-24(31)29(22)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12,14-15H2,(H,27,30,31)/t19-/m0/s1
InChIKeyKOFKLHYIDRQJKY-IBGZPJMESA-N
XLogP2.65
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile 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
3-benzyl-7-(oxolan-2-ylmethyl)-8-(5-phenylfuran-2-yl)purine-2,6-dione
CID 166186470
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
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-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile
CID 4792250
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
1-(oxolan-2-ylmethyl)-2,4,5-triphenylimidazole
CID 102110360
6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 2790133
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 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile?
The IUPAC name of 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile (CID 41106717) is 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile is N#Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile?
The InChIKey is KOFKLHYIDRQJKY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N5O3/c25-13-16-8-10-18(11-9-16)21-26-22-20(28(21)15-19-7-4-12-32-19)23(30)27-24(31)29(22)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12,14-15H2,(H,27,30,31)/t19-/m0/s1.
What are the key properties of 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile?
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile has a molecular weight of 427.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile is sourced from PubChem (CID 41106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).