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

C16H20N4O6 — CID 171898424

IUPACethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
SMILESCC#CCn1c(C(O)C(O)CC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H20N4O6/c1-4-6-7-20-11-13(19(3)16(25)18-15(11)24)17-14(20)12(23)9(21)8-10(22)26-5-2/h9,12,21,23H,5,7-8H2,1-3H3,(H,18,24,25)
InChIKeyUUQMITQZQBMKTB-UHFFFAOYSA-N
MW364.36 g/mol
LogP-1.21
Rot. Bonds6

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

ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate (PubChem CID 171898424) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
PubChem CID171898424
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
SMILESCC#CCn1c(C(O)C(O)CC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H20N4O6/c1-4-6-7-20-11-13(19(3)16(25)18-15(11)24)17-14(20)12(23)9(21)8-10(22)26-5-2/h9,12,21,23H,5,7-8H2,1-3H3,(H,18,24,25)
InChIKeyUUQMITQZQBMKTB-UHFFFAOYSA-N
XLogP-1.21
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-3,4-dihydroxybutanoate with MolForge

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Related Compounds

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)but-3-enoate
CID 170797143
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
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
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 170467102
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate (CID 171898424) is ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate is CC#CCn1c(C(O)C(O)CC(=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)-3,4-dihydroxybutanoate?
The InChIKey is UUQMITQZQBMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-4-6-7-20-11-13(19(3)16(25)18-15(11)24)17-14(20)12(23)9(21)8-10(22)26-5-2/h9,12,21,23H,5,7-8H2,1-3H3,(H,18,24,25).
What are the key properties of ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate?
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate has a molecular weight of 364.36 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).