8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione

C26H48N4O2S — CID 78334732

IUPAC8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(SCCCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H48N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-23(27-26(30)33-21-7-5-2)29(3)25(32)28-24(22)31/h22-23H,4-21H2,1-3H3,(H,28,31,32)
InChIKeyKLJLGYKRPVSXIE-UHFFFAOYSA-N
MW480.76 g/mol
LogP6.55
Rot. Bonds18

About 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione

8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78334732) has the molecular formula C26H48N4O2S and a molecular weight of 480.76 g/mol. Its IUPAC name is 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78334732
Molecular FormulaC26H48N4O2S
Molecular Weight480.76 g/mol
Exact Mass480.35
IUPAC Name8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(SCCCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H48N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-23(27-26(30)33-21-7-5-2)29(3)25(32)28-24(22)31/h22-23H,4-21H2,1-3H3,(H,28,31,32)
InChIKeyKLJLGYKRPVSXIE-UHFFFAOYSA-N
XLogP6.55
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844

Frequently Asked Questions

What is the IUPAC name of 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 78334732) is 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCCCCCCCCCCCN1C(SCCCC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is KLJLGYKRPVSXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-23(27-26(30)33-21-7-5-2)29(3)25(32)28-24(22)31/h22-23H,4-21H2,1-3H3,(H,28,31,32).
What are the key properties of 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 480.76 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78334732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).