9-hexadecyl-3,7-dihydropurine-2,6,8-trione

C21H36N4O3 — CID 10318378

IUPAC9-hexadecyl-3,7-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCCCCCn1c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C21H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-18-17(22-21(25)28)19(26)24-20(27)23-18/h2-16H2,1H3,(H,22,28)(H2,23,24,26,27)
InChIKeyLIIXQDOOIOFEGB-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.19
Rot. Bonds15

About 9-hexadecyl-3,7-dihydropurine-2,6,8-trione

9-hexadecyl-3,7-dihydropurine-2,6,8-trione (PubChem CID 10318378) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 9-hexadecyl-3,7-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name9-hexadecyl-3,7-dihydropurine-2,6,8-trione
PubChem CID10318378
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name9-hexadecyl-3,7-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCCCCCn1c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C21H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-18-17(22-21(25)28)19(26)24-20(27)23-18/h2-16H2,1H3,(H,22,28)(H2,23,24,26,27)
InChIKeyLIIXQDOOIOFEGB-UHFFFAOYSA-N
XLogP4.19
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 9-hexadecyl-3,7-dihydropurine-2,6,8-trione?
The IUPAC name of 9-hexadecyl-3,7-dihydropurine-2,6,8-trione (CID 10318378) is 9-hexadecyl-3,7-dihydropurine-2,6,8-trione.
What is the SMILES notation for 9-hexadecyl-3,7-dihydropurine-2,6,8-trione?
The canonical SMILES for 9-hexadecyl-3,7-dihydropurine-2,6,8-trione is CCCCCCCCCCCCCCCCn1c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 9-hexadecyl-3,7-dihydropurine-2,6,8-trione?
The InChIKey is LIIXQDOOIOFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-18-17(22-21(25)28)19(26)24-20(27)23-18/h2-16H2,1H3,(H,22,28)(H2,23,24,26,27).
What are the key properties of 9-hexadecyl-3,7-dihydropurine-2,6,8-trione?
9-hexadecyl-3,7-dihydropurine-2,6,8-trione has a molecular weight of 392.54 g/mol, XLogP of 4.19, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexadecyl-3,7-dihydropurine-2,6,8-trione is sourced from PubChem (CID 10318378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).