ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate

C12H16N4O4 — CID 15673465

IUPACethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
SMILESCCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O4/c1-5-20-8(17)6-7-13-10-9(14(7)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3
InChIKeyDQQMWZQAIKIKGV-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.92
Rot. Bonds3

About ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate

ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate (PubChem CID 15673465) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
PubChem CID15673465
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
SMILESCCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O4/c1-5-20-8(17)6-7-13-10-9(14(7)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3
InChIKeyDQQMWZQAIKIKGV-UHFFFAOYSA-N
XLogP-0.92
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The IUPAC name of ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate (CID 15673465) is ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The canonical SMILES for ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate is CCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
The InChIKey is DQQMWZQAIKIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-5-20-8(17)6-7-13-10-9(14(7)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3.
What are the key properties of ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate?
ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate has a molecular weight of 280.28 g/mol, XLogP of -0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate is sourced from PubChem (CID 15673465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).