2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid

C17H21N5O3S — CID 58638255

IUPAC2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(SCC(=O)O)n(C)c(=O)c21
InChIInChI=1S/C17H21N5O3S/c1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(20(2)15(13)25)26-11-12(23)24/h5-11H2,1-2H3,(H,23,24)
InChIKeyAJAQYEUJOBZMCJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.32
Rot. Bonds5

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid (PubChem CID 58638255) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
PubChem CID58638255
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(SCC(=O)O)n(C)c(=O)c21
InChIInChI=1S/C17H21N5O3S/c1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(20(2)15(13)25)26-11-12(23)24/h5-11H2,1-2H3,(H,23,24)
InChIKeyAJAQYEUJOBZMCJ-UHFFFAOYSA-N
XLogP1.32
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 91466597
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
CID 157405044
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one
CID 23070752

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid (CID 58638255) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid is CC#CCn1c(N2CCCCC2)nc2nc(SCC(=O)O)n(C)c(=O)c21.
What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid?
The InChIKey is AJAQYEUJOBZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(20(2)15(13)25)26-11-12(23)24/h5-11H2,1-2H3,(H,23,24).
What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid?
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid has a molecular weight of 375.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 58638255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).