ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate

C11H13N5O5 — CID 166517467

IUPACethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C11H13N5O5/c1-3-21-6(18)4-16-7-8(14-11(16)20)13-10(12-5(2)17)15-9(7)19/h3-4H2,1-2H3,(H3,12,13,14,15,17,19,20)
InChIKeyCGKKMEAZZKAUCJ-UHFFFAOYSA-N
MW295.26 g/mol
LogP-1.07
Rot. Bonds4

About ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate

ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate (PubChem CID 166517467) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate
PubChem CID166517467
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Nameethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C11H13N5O5/c1-3-21-6(18)4-16-7-8(14-11(16)20)13-10(12-5(2)17)15-9(7)19/h3-4H2,1-2H3,(H3,12,13,14,15,17,19,20)
InChIKeyCGKKMEAZZKAUCJ-UHFFFAOYSA-N
XLogP-1.07
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate?
The IUPAC name of ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate (CID 166517467) is ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c2nc(NC(C)=O)[nH]c(=O)c21.
What is the InChIKey of ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate?
The InChIKey is CGKKMEAZZKAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-3-21-6(18)4-16-7-8(14-11(16)20)13-10(12-5(2)17)15-9(7)19/h3-4H2,1-2H3,(H3,12,13,14,15,17,19,20).
What are the key properties of ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate?
ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate has a molecular weight of 295.26 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)acetate is sourced from PubChem (CID 166517467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).