4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal

C14H14N4O3 — CID 170482856

IUPAC4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
SMILESCC#CCn1c(C=CCC=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,9H,6,8H2,1-2H3,(H,16,20,21)
InChIKeyARNZTKUIUSRXLY-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.05
Rot. Bonds4

About 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal

4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal (PubChem CID 170482856) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal.

Molecular Properties

Compound Name4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
PubChem CID170482856
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
SMILESCC#CCn1c(C=CCC=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,9H,6,8H2,1-2H3,(H,16,20,21)
InChIKeyARNZTKUIUSRXLY-UHFFFAOYSA-N
XLogP0.05
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
CID 170472275
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424
3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840223
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357

Frequently Asked Questions

What is the IUPAC name of 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal?
The IUPAC name of 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal (CID 170482856) is 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal.
What is the SMILES notation for 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal?
The canonical SMILES for 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal is CC#CCn1c(C=CCC=O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal?
The InChIKey is ARNZTKUIUSRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-3-4-8-18-10(7-5-6-9-19)15-12-11(18)13(20)16-14(21)17(12)2/h5,7,9H,6,8H2,1-2H3,(H,16,20,21).
What are the key properties of 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal?
4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal has a molecular weight of 286.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal is sourced from PubChem (CID 170482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).