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

C13H12N4O3 — CID 169459954

IUPAC3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
SMILESCC#CCn1c(C=CC=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H12N4O3/c1-3-4-7-17-9(6-5-8-18)14-11-10(17)12(19)15-13(20)16(11)2/h5-6,8H,7H2,1-2H3,(H,15,19,20)
InChIKeyVDRUULJLBAWVRX-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.34
Rot. Bonds3

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

3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal (PubChem CID 169459954) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal.

Molecular Properties

Compound Name3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
PubChem CID169459954
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
SMILESCC#CCn1c(C=CC=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H12N4O3/c1-3-4-7-17-9(6-5-8-18)14-11-10(17)12(19)15-13(20)16(11)2/h5-6,8H,7H2,1-2H3,(H,15,19,20)
InChIKeyVDRUULJLBAWVRX-UHFFFAOYSA-N
XLogP-0.34
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
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-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
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080

Frequently Asked Questions

What is the IUPAC name of 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal?
The IUPAC name of 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal (CID 169459954) is 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal.
What is the SMILES notation for 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal?
The canonical SMILES for 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal is CC#CCn1c(C=CC=O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal?
The InChIKey is VDRUULJLBAWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-3-4-7-17-9(6-5-8-18)14-11-10(17)12(19)15-13(20)16(11)2/h5-6,8H,7H2,1-2H3,(H,15,19,20).
What are the key properties of 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal?
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal has a molecular weight of 272.26 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal is sourced from PubChem (CID 169459954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).