3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione

C20H36N4O2S — CID 78303462

IUPAC3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H36N4O2S/c1-5-6-7-8-9-10-11-13-24-16-17(23(4)19(26)22-18(16)25)21-20(24)27-14-12-15(2)3/h15-17H,5-14H2,1-4H3,(H,22,25,26)
InChIKeyKUVBEQQVXUOYMT-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.06
Rot. Bonds11

About 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione

3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303462) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
PubChem CID78303462
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H36N4O2S/c1-5-6-7-8-9-10-11-13-24-16-17(23(4)19(26)22-18(16)25)21-20(24)27-14-12-15(2)3/h15-17H,5-14H2,1-4H3,(H,22,25,26)
InChIKeyKUVBEQQVXUOYMT-UHFFFAOYSA-N
XLogP4.06
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
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
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
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione (CID 78303462) is 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione is CCCCCCCCCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione?
The InChIKey is KUVBEQQVXUOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-5-6-7-8-9-10-11-13-24-16-17(23(4)19(26)22-18(16)25)21-20(24)27-14-12-15(2)3/h15-17H,5-14H2,1-4H3,(H,22,25,26).
What are the key properties of 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione has a molecular weight of 396.60 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).