2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate

C12H14BrN5O5 — CID 135545178

IUPAC2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)Nc1nc2c(nc(Br)n2COCCOC(C)=O)c(=O)[nH]1
InChIInChI=1S/C12H14BrN5O5/c1-6(19)14-12-16-9-8(10(21)17-12)15-11(13)18(9)5-22-3-4-23-7(2)20/h3-5H2,1-2H3,(H2,14,16,17,19,21)
InChIKeyUWWVMVTUVYTDBX-UHFFFAOYSA-N
MW388.18 g/mol
LogP0.38
Rot. Bonds6

About 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate

2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate (PubChem CID 135545178) has the molecular formula C12H14BrN5O5 and a molecular weight of 388.18 g/mol. Its IUPAC name is 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
PubChem CID135545178
Molecular FormulaC12H14BrN5O5
Molecular Weight388.18 g/mol
Exact Mass387.02
IUPAC Name2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)Nc1nc2c(nc(Br)n2COCCOC(C)=O)c(=O)[nH]1
InChIInChI=1S/C12H14BrN5O5/c1-6(19)14-12-16-9-8(10(21)17-12)15-11(13)18(9)5-22-3-4-23-7(2)20/h3-5H2,1-2H3,(H2,14,16,17,19,21)
InChIKeyUWWVMVTUVYTDBX-UHFFFAOYSA-N
XLogP0.38
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate (CID 135545178) is 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate is CC(=O)Nc1nc2c(nc(Br)n2COCCOC(C)=O)c(=O)[nH]1.
What is the InChIKey of 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
The InChIKey is UWWVMVTUVYTDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O5/c1-6(19)14-12-16-9-8(10(21)17-12)15-11(13)18(9)5-22-3-4-23-7(2)20/h3-5H2,1-2H3,(H2,14,16,17,19,21).
What are the key properties of 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate?
2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate has a molecular weight of 388.18 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate is sourced from PubChem (CID 135545178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).