3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione

C23H19Cl3N4O3 — CID 92990814

IUPAC3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C23H19Cl3N4O3/c24-15-4-6-16(7-5-15)30-21-20(22(31)29(23(30)32)12-17-2-1-9-33-17)28(13-27-21)11-14-3-8-18(25)19(26)10-14/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m1/s1
InChIKeyZECDSMZWDIIFBU-QGZVFWFLSA-N
MW505.79 g/mol
LogP4.54
Rot. Bonds5

About 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione

3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990814) has the molecular formula C23H19Cl3N4O3 and a molecular weight of 505.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990814
Molecular FormulaC23H19Cl3N4O3
Molecular Weight505.79 g/mol
Exact Mass504.05
IUPAC Name3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C23H19Cl3N4O3/c24-15-4-6-16(7-5-15)30-21-20(22(31)29(23(30)32)12-17-2-1-9-33-17)28(13-27-21)11-14-3-8-18(25)19(26)10-14/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m1/s1
InChIKeyZECDSMZWDIIFBU-QGZVFWFLSA-N
XLogP4.54
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 92990815
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990814) is 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is ZECDSMZWDIIFBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19Cl3N4O3/c24-15-4-6-16(7-5-15)30-21-20(22(31)29(23(30)32)12-17-2-1-9-33-17)28(13-27-21)11-14-3-8-18(25)19(26)10-14/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 505.79 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).