1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone

C13H14N4O2 — CID 155782156

IUPAC1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone
SMILESCC(=O)n1cnc2c(/C=C/C=C(\C)CO)ncnc21
InChIInChI=1S/C13H14N4O2/c1-9(6-18)4-3-5-11-12-13(15-7-14-11)17(8-16-12)10(2)19/h3-5,7-8,18H,6H2,1-2H3/b5-3+,9-4+
InChIKeyUGLLKTFKHTYKFA-BMVOEDMYSA-N
MW258.28 g/mol
LogP1.44
Rot. Bonds3

About 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone

1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone (PubChem CID 155782156) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone
PubChem CID155782156
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone
SMILESCC(=O)n1cnc2c(/C=C/C=C(\C)CO)ncnc21
InChIInChI=1S/C13H14N4O2/c1-9(6-18)4-3-5-11-12-13(15-7-14-11)17(8-16-12)10(2)19/h3-5,7-8,18H,6H2,1-2H3/b5-3+,9-4+
InChIKeyUGLLKTFKHTYKFA-BMVOEDMYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone?
The IUPAC name of 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone (CID 155782156) is 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone.
What is the SMILES notation for 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone?
The canonical SMILES for 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone is CC(=O)n1cnc2c(/C=C/C=C(\C)CO)ncnc21.
What is the InChIKey of 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone?
The InChIKey is UGLLKTFKHTYKFA-BMVOEDMYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(6-18)4-3-5-11-12-13(15-7-14-11)17(8-16-12)10(2)19/h3-5,7-8,18H,6H2,1-2H3/b5-3+,9-4+.
What are the key properties of 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone?
1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone has a molecular weight of 258.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone is sourced from PubChem (CID 155782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).