3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate

C17H31N5O2S — CID 145453281

IUPAC3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
SMILESCCCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21.C[N+](C)(C)CC[O-]
InChIInChI=1S/C12H18N4OS.C5H13NO/c1-3-4-5-6-7-16-10-9(13-8-14-10)11(18)15(2)12(16)17;1-6(2,3)4-5-7/h8H,3-7H2,1-2H3,(H,13,14);4-5H2,1-3H3
InChIKeyCLHPJLZJPXRWRC-UHFFFAOYSA-N
MW369.54 g/mol
LogP1.43
Rot. Bonds7

About 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate

3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate (PubChem CID 145453281) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate.

Molecular Properties

Compound Name3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
PubChem CID145453281
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
SMILESCCCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21.C[N+](C)(C)CC[O-]
InChIInChI=1S/C12H18N4OS.C5H13NO/c1-3-4-5-6-7-16-10-9(13-8-14-10)11(18)15(2)12(16)17;1-6(2,3)4-5-7/h8H,3-7H2,1-2H3,(H,13,14);4-5H2,1-3H3
InChIKeyCLHPJLZJPXRWRC-UHFFFAOYSA-N
XLogP1.43
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate?
The IUPAC name of 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate (CID 145453281) is 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate.
What is the SMILES notation for 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate?
The canonical SMILES for 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate is CCCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21.C[N+](C)(C)CC[O-].
What is the InChIKey of 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate?
The InChIKey is CLHPJLZJPXRWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS.C5H13NO/c1-3-4-5-6-7-16-10-9(13-8-14-10)11(18)15(2)12(16)17;1-6(2,3)4-5-7/h8H,3-7H2,1-2H3,(H,13,14);4-5H2,1-3H3.
What are the key properties of 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate?
3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate has a molecular weight of 369.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate is sourced from PubChem (CID 145453281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).