8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione

C17H28N4O2S — CID 3119980

IUPAC8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
SMILESCCCCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H28N4O2S/c1-5-7-8-9-10-11-21-13-14(18-17(21)24-12(3)6-2)20(4)16(23)19-15(13)22/h12H,5-11H2,1-4H3,(H,19,22,23)
InChIKeyCLUKTPNKSRYTBE-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.28
Rot. Bonds9

About 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione

8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione (PubChem CID 3119980) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
PubChem CID3119980
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
SMILESCCCCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H28N4O2S/c1-5-7-8-9-10-11-21-13-14(18-17(21)24-12(3)6-2)20(4)16(23)19-15(13)22/h12H,5-11H2,1-4H3,(H,19,22,23)
InChIKeyCLUKTPNKSRYTBE-UHFFFAOYSA-N
XLogP3.28
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione (CID 3119980) is 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione is CCCCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione?
The InChIKey is CLUKTPNKSRYTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-5-7-8-9-10-11-21-13-14(18-17(21)24-12(3)6-2)20(4)16(23)19-15(13)22/h12H,5-11H2,1-4H3,(H,19,22,23).
What are the key properties of 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione?
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione has a molecular weight of 352.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).