2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate

C11H15BrN4O4 — CID 78201572

IUPAC2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate
SMILESCCC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H15BrN4O4/c1-3-6(17)20-5-4-16-7-8(13-10(16)12)15(2)11(19)14-9(7)18/h7-8H,3-5H2,1-2H3,(H,14,18,19)
InChIKeyIECBSMGXSDMZKR-UHFFFAOYSA-N
MW347.17 g/mol
LogP-0.12
Rot. Bonds4

About 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate

2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate (PubChem CID 78201572) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate.

Molecular Properties

Compound Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate
PubChem CID78201572
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Name2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate
SMILESCCC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H15BrN4O4/c1-3-6(17)20-5-4-16-7-8(13-10(16)12)15(2)11(19)14-9(7)18/h7-8H,3-5H2,1-2H3,(H,14,18,19)
InChIKeyIECBSMGXSDMZKR-UHFFFAOYSA-N
XLogP-0.12
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate?
The IUPAC name of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate (CID 78201572) is 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate.
What is the SMILES notation for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate?
The canonical SMILES for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate is CCC(=O)OCCN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate?
The InChIKey is IECBSMGXSDMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c1-3-6(17)20-5-4-16-7-8(13-10(16)12)15(2)11(19)14-9(7)18/h7-8H,3-5H2,1-2H3,(H,14,18,19).
What are the key properties of 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate?
2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate has a molecular weight of 347.17 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate is sourced from PubChem (CID 78201572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).