7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione

C24H24N4O4 — CID 42862989

IUPAC7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)c1
InChIInChI=1S/C24H24N4O4/c1-31-19-10-5-7-17(13-19)14-26-16-25-22-21(26)23(29)27(15-20-11-6-12-32-20)24(30)28(22)18-8-3-2-4-9-18/h2-5,7-10,13,16,20H,6,11-12,14-15H2,1H3
InChIKeyDUXBLIRLXCEJFW-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.58
Rot. Bonds6

About 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione

7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione (PubChem CID 42862989) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
PubChem CID42862989
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)c1
InChIInChI=1S/C24H24N4O4/c1-31-19-10-5-7-17(13-19)14-26-16-25-22-21(26)23(29)27(15-20-11-6-12-32-20)24(30)28(22)18-8-3-2-4-9-18/h2-5,7-10,13,16,20H,6,11-12,14-15H2,1H3
InChIKeyDUXBLIRLXCEJFW-UHFFFAOYSA-N
XLogP2.58
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061214

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione (CID 42862989) is 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione is COc1cccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The InChIKey is DUXBLIRLXCEJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-31-19-10-5-7-17(13-19)14-26-16-25-22-21(26)23(29)27(15-20-11-6-12-32-20)24(30)28(22)18-8-3-2-4-9-18/h2-5,7-10,13,16,20H,6,11-12,14-15H2,1H3.
What are the key properties of 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione has a molecular weight of 432.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione is sourced from PubChem (CID 42862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).