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

C16H16N4O4 — CID 170472275

IUPACethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
SMILESCC#CCn1c(C#CCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-4-6-10-20-11(8-7-9-12(21)24-5-2)17-14-13(20)15(22)18-16(23)19(14)3/h5,9-10H2,1-3H3,(H,18,22,23)
InChIKeyIGYULHQJIQWSEF-UHFFFAOYSA-N
MW328.33 g/mol
LogP-0.25
Rot. Bonds3

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

ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate (PubChem CID 170472275) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
PubChem CID170472275
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nameethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
SMILESCC#CCn1c(C#CCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-4-6-10-20-11(8-7-9-12(21)24-5-2)17-14-13(20)15(22)18-16(23)19(14)3/h5,9-10H2,1-3H3,(H,18,22,23)
InChIKeyIGYULHQJIQWSEF-UHFFFAOYSA-N
XLogP-0.25
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate with MolForge

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Related Compounds

ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424
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-enoate
CID 170797143
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate (CID 170472275) is ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate is CC#CCn1c(C#CCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate?
The InChIKey is IGYULHQJIQWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-4-6-10-20-11(8-7-9-12(21)24-5-2)17-14-13(20)15(22)18-16(23)19(14)3/h5,9-10H2,1-3H3,(H,18,22,23).
What are the key properties of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate?
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate has a molecular weight of 328.33 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate is sourced from PubChem (CID 170472275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).