dodecyl 2-(7H-purin-6-ylsulfanyl)acetate

C19H30N4O2S — CID 71296379

IUPACdodecyl 2-(7H-purin-6-ylsulfanyl)acetate
SMILESCCCCCCCCCCCCOC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C19H30N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-25-16(24)13-26-19-17-18(21-14-20-17)22-15-23-19/h14-15H,2-13H2,1H3,(H,20,21,22,23)
InChIKeyGWBDMEDFJRBYAD-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.91
Rot. Bonds14

About dodecyl 2-(7H-purin-6-ylsulfanyl)acetate

dodecyl 2-(7H-purin-6-ylsulfanyl)acetate (PubChem CID 71296379) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is dodecyl 2-(7H-purin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Namedodecyl 2-(7H-purin-6-ylsulfanyl)acetate
PubChem CID71296379
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Namedodecyl 2-(7H-purin-6-ylsulfanyl)acetate
SMILESCCCCCCCCCCCCOC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C19H30N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-25-16(24)13-26-19-17-18(21-14-20-17)22-15-23-19/h14-15H,2-13H2,1H3,(H,20,21,22,23)
InChIKeyGWBDMEDFJRBYAD-UHFFFAOYSA-N
XLogP4.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-dodecylsulfanyl-7H-purine
CID 3778984
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate
CID 18998456
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253798
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(7H-purin-6-ylsulfanyl)acetate?
The IUPAC name of dodecyl 2-(7H-purin-6-ylsulfanyl)acetate (CID 71296379) is dodecyl 2-(7H-purin-6-ylsulfanyl)acetate.
What is the SMILES notation for dodecyl 2-(7H-purin-6-ylsulfanyl)acetate?
The canonical SMILES for dodecyl 2-(7H-purin-6-ylsulfanyl)acetate is CCCCCCCCCCCCOC(=O)CSc1ncnc2nc[nH]c12.
What is the InChIKey of dodecyl 2-(7H-purin-6-ylsulfanyl)acetate?
The InChIKey is GWBDMEDFJRBYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-25-16(24)13-26-19-17-18(21-14-20-17)22-15-23-19/h14-15H,2-13H2,1H3,(H,20,21,22,23).
What are the key properties of dodecyl 2-(7H-purin-6-ylsulfanyl)acetate?
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate has a molecular weight of 378.54 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(7H-purin-6-ylsulfanyl)acetate is sourced from PubChem (CID 71296379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).