ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate

C10H11BrN4O4 — CID 676738

IUPACethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H11BrN4O4/c1-3-19-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)
InChIKeyTZCPVUHTOJEPDP-UHFFFAOYSA-N
MW331.13 g/mol
LogP-0.25
Rot. Bonds3

About ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate

ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 676738) has the molecular formula C10H11BrN4O4 and a molecular weight of 331.13 g/mol. Its IUPAC name is ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
PubChem CID676738
Molecular FormulaC10H11BrN4O4
Molecular Weight331.13 g/mol
Exact Mass330.00
IUPAC Nameethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H11BrN4O4/c1-3-19-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)
InChIKeyTZCPVUHTOJEPDP-UHFFFAOYSA-N
XLogP-0.25
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate (CID 676738) is ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate is CCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is TZCPVUHTOJEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O4/c1-3-19-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18).
What are the key properties of ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate?
ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 331.13 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 676738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).