7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

C12H18N4O2S — CID 3097501

IUPAC7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCCCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18)
InChIKeyUXIHCIYDMGYKSF-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds5

About 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 3097501) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID3097501
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCCCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18)
InChIKeyUXIHCIYDMGYKSF-UHFFFAOYSA-N
XLogP1.67
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (CID 3097501) is 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is CCCCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is UXIHCIYDMGYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18).
What are the key properties of 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 282.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 3097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).