3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione

C27H28N4O6 — CID 139517190

IUPAC3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione
SMILESC=Cc1c(/C=C/OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CC)occ(Oc2ccccc2)c1=O
InChIInChI=1S/C27H28N4O6/c1-4-7-14-31-25-23(26(33)29-27(31)34)30(6-3)22(28-25)17-35-15-13-20-19(5-2)24(32)21(16-36-20)37-18-11-9-8-10-12-18/h5,8-13,15-16H,2,4,6-7,14,17H2,1,3H3,(H,29,33,34)/b15-13+
InChIKeyINYFCGHUCULQGK-FYWRMAATSA-N
MW504.54 g/mol
LogP4.28
Rot. Bonds11

About 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione

3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione (PubChem CID 139517190) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione
PubChem CID139517190
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione
SMILESC=Cc1c(/C=C/OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CC)occ(Oc2ccccc2)c1=O
InChIInChI=1S/C27H28N4O6/c1-4-7-14-31-25-23(26(33)29-27(31)34)30(6-3)22(28-25)17-35-15-13-20-19(5-2)24(32)21(16-36-20)37-18-11-9-8-10-12-18/h5,8-13,15-16H,2,4,6-7,14,17H2,1,3H3,(H,29,33,34)/b15-13+
InChIKeyINYFCGHUCULQGK-FYWRMAATSA-N
XLogP4.28
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione (CID 139517190) is 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione is C=Cc1c(/C=C/OCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CC)occ(Oc2ccccc2)c1=O.
What is the InChIKey of 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione?
The InChIKey is INYFCGHUCULQGK-FYWRMAATSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-4-7-14-31-25-23(26(33)29-27(31)34)30(6-3)22(28-25)17-35-15-13-20-19(5-2)24(32)21(16-36-20)37-18-11-9-8-10-12-18/h5,8-13,15-16H,2,4,6-7,14,17H2,1,3H3,(H,29,33,34)/b15-13+.
What are the key properties of 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione?
3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione has a molecular weight of 504.54 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 139517190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).