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

C18H30N4O3S — CID 78303578

IUPAC3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCN1C(SCC(C)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N4O3S/c1-4-5-6-7-8-9-10-11-22-14-15(19-18(22)26-12-13(2)23)21(3)17(25)20-16(14)24/h14-15H,4-12H2,1-3H3,(H,20,24,25)
InChIKeyOHAIPQUDCBXYTE-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.61
Rot. Bonds10

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

3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78303578) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78303578
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCN1C(SCC(C)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N4O3S/c1-4-5-6-7-8-9-10-11-22-14-15(19-18(22)26-12-13(2)23)21(3)17(25)20-16(14)24/h14-15H,4-12H2,1-3H3,(H,20,24,25)
InChIKeyOHAIPQUDCBXYTE-UHFFFAOYSA-N
XLogP2.61
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
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
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
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
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
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
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-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78303578) is 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione is CCCCCCCCCN1C(SCC(C)=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is OHAIPQUDCBXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-4-5-6-7-8-9-10-11-22-14-15(19-18(22)26-12-13(2)23)21(3)17(25)20-16(14)24/h14-15H,4-12H2,1-3H3,(H,20,24,25).
What are the key properties of 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 382.53 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).