3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid

C15H24N4O4S — CID 74476847

IUPAC3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
SMILESCCCCCCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H24N4O4S/c1-3-4-5-6-8-19-11-12(18(2)14(23)17-13(11)22)16-15(19)24-9-7-10(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)(H,17,22,23)
InChIKeyNDVPMOYZIQBYMI-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.32
Rot. Bonds8

About 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid

3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid (PubChem CID 74476847) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
PubChem CID74476847
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
SMILESCCCCCCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H24N4O4S/c1-3-4-5-6-8-19-11-12(18(2)14(23)17-13(11)22)16-15(19)24-9-7-10(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)(H,17,22,23)
InChIKeyNDVPMOYZIQBYMI-UHFFFAOYSA-N
XLogP1.32
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid (CID 74476847) is 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid is CCCCCCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid?
The InChIKey is NDVPMOYZIQBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-3-4-5-6-8-19-11-12(18(2)14(23)17-13(11)22)16-15(19)24-9-7-10(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)(H,17,22,23).
What are the key properties of 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid?
3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid has a molecular weight of 356.45 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 74476847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).