methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate

C27H28N4O5 — CID 46061876

IUPACmethyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N4O5/c1-17-6-4-7-18(2)22(17)31-24-23(25(32)30(27(31)34)15-21-8-5-13-36-21)29(16-28-24)14-19-9-11-20(12-10-19)26(33)35-3/h4,6-7,9-12,16,21H,5,8,13-15H2,1-3H3
InChIKeyCKFZXRBXWXDTBZ-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate

methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate (PubChem CID 46061876) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
PubChem CID46061876
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namemethyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N4O5/c1-17-6-4-7-18(2)22(17)31-24-23(25(32)30(27(31)34)15-21-8-5-13-36-21)29(16-28-24)14-19-9-11-20(12-10-19)26(33)35-3/h4,6-7,9-12,16,21H,5,8,13-15H2,1-3H3
InChIKeyCKFZXRBXWXDTBZ-UHFFFAOYSA-N
XLogP2.98
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate (CID 46061876) is methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2c(C)cccc2C)cc1.
What is the InChIKey of methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate?
The InChIKey is CKFZXRBXWXDTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-6-4-7-18(2)22(17)31-24-23(25(32)30(27(31)34)15-21-8-5-13-36-21)29(16-28-24)14-19-9-11-20(12-10-19)26(33)35-3/h4,6-7,9-12,16,21H,5,8,13-15H2,1-3H3.
What are the key properties of methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate?
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate has a molecular weight of 488.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate is sourced from PubChem (CID 46061876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).