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

C25H23ClN4O5 — CID 92990503

IUPAC3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccccc2Cl)c1
InChIInChI=1S/C25H23ClN4O5/c1-34-17-7-4-6-16(12-17)21(31)14-28-15-27-23-22(28)24(32)29(13-18-8-5-11-35-18)25(33)30(23)20-10-3-2-9-19(20)26/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3/t18-/m1/s1
InChIKeyHTCRFLVHSYJLIV-GOSISDBHSA-N
MW494.94 g/mol
LogP3.07
Rot. Bonds7

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

3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990503) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990503
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccccc2Cl)c1
InChIInChI=1S/C25H23ClN4O5/c1-34-17-7-4-6-16(12-17)21(31)14-28-15-27-23-22(28)24(32)29(13-18-8-5-11-35-18)25(33)30(23)20-10-3-2-9-19(20)26/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3/t18-/m1/s1
InChIKeyHTCRFLVHSYJLIV-GOSISDBHSA-N
XLogP3.07
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990834
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
6,7-dimethoxy-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
CID 22429920
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990503) is 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is COc1cccc(C(=O)Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is HTCRFLVHSYJLIV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-34-17-7-4-6-16(12-17)21(31)14-28-15-27-23-22(28)24(32)29(13-18-8-5-11-35-18)25(33)30(23)20-10-3-2-9-19(20)26/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione?
3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 494.94 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).