ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate

C17H18N4O4 — CID 90404078

IUPACethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H18N4O4/c1-4-25-16(23)11-7-5-6-10(8-11)9-12-18-13-14(19-12)20(2)17(24)21(3)15(13)22/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyVDRPXIUUZNKXRX-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.73
Rot. Bonds4

About ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate

ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate (PubChem CID 90404078) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
PubChem CID90404078
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H18N4O4/c1-4-25-16(23)11-7-5-6-10(8-11)9-12-18-13-14(19-12)20(2)17(24)21(3)15(13)22/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyVDRPXIUUZNKXRX-UHFFFAOYSA-N
XLogP0.73
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate (CID 90404078) is ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate is CCOC(=O)c1cccc(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate?
The InChIKey is VDRPXIUUZNKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-4-25-16(23)11-7-5-6-10(8-11)9-12-18-13-14(19-12)20(2)17(24)21(3)15(13)22/h5-8H,4,9H2,1-3H3,(H,18,19).
What are the key properties of ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate?
ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate has a molecular weight of 342.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate is sourced from PubChem (CID 90404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).