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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Related Compounds

ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
CID 137193130
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide
CID 135529962
2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate
CID 11078594
2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
CID 135776373
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117
[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007

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).