3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione

C18H30N4O3 — CID 10020791

IUPAC3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCn1c(=O)n(C)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C18H30N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-14(19-17(24)20-15)16(23)21(2)18(22)25/h3-13H2,1-2H3,(H2,19,20,24)
InChIKeyUGZKKIWCALSFBY-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.64
Rot. Bonds11

About 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione

3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione (PubChem CID 10020791) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione
PubChem CID10020791
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCn1c(=O)n(C)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C18H30N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-14(19-17(24)20-15)16(23)21(2)18(22)25/h3-13H2,1-2H3,(H2,19,20,24)
InChIKeyUGZKKIWCALSFBY-UHFFFAOYSA-N
XLogP2.64
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione (CID 10020791) is 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione is CCCCCCCCCCCCn1c(=O)n(C)c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione?
The InChIKey is UGZKKIWCALSFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-14(19-17(24)20-15)16(23)21(2)18(22)25/h3-13H2,1-2H3,(H2,19,20,24).
What are the key properties of 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione?
3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione has a molecular weight of 350.46 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 10020791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).