ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

C15H19N5O4 — CID 6485010

IUPACethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O4/c1-6-24-10(21)7-19-8(2)9(3)20-11-12(16-14(19)20)17(4)15(23)18(5)13(11)22/h6-7H2,1-5H3
InChIKeyLYXXETZEOTXSHB-UHFFFAOYSA-N
MW333.35 g/mol
LogP-0.13
Rot. Bonds3

About ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 6485010) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
PubChem CID6485010
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Nameethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O4/c1-6-24-10(21)7-19-8(2)9(3)20-11-12(16-14(19)20)17(4)15(23)18(5)13(11)22/h6-7H2,1-5H3
InChIKeyLYXXETZEOTXSHB-UHFFFAOYSA-N
XLogP-0.13
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (CID 6485010) is ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is CCOC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is LYXXETZEOTXSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-6-24-10(21)7-19-8(2)9(3)20-11-12(16-14(19)20)17(4)15(23)18(5)13(11)22/h6-7H2,1-5H3.
What are the key properties of ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 333.35 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 6485010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).