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

C17H28N4O3 — CID 10449681

IUPAC3-dodecyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-16(23)19-14)15(22)20-17(21)24/h2-12H2,1H3,(H2,18,19,23)(H,20,22,24)
InChIKeyICPDLDAJUABCSP-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.63
Rot. Bonds11

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

3-dodecyl-7,9-dihydropurine-2,6,8-trione (PubChem CID 10449681) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-dodecyl-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-dodecyl-7,9-dihydropurine-2,6,8-trione
PubChem CID10449681
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-dodecyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-16(23)19-14)15(22)20-17(21)24/h2-12H2,1H3,(H2,18,19,23)(H,20,22,24)
InChIKeyICPDLDAJUABCSP-UHFFFAOYSA-N
XLogP2.63
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.63
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 3-dodecyl-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-dodecyl-7,9-dihydropurine-2,6,8-trione (CID 10449681) is 3-dodecyl-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-dodecyl-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-dodecyl-7,9-dihydropurine-2,6,8-trione is CCCCCCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 3-dodecyl-7,9-dihydropurine-2,6,8-trione?
The InChIKey is ICPDLDAJUABCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-16(23)19-14)15(22)20-17(21)24/h2-12H2,1H3,(H2,18,19,23)(H,20,22,24).
What are the key properties of 3-dodecyl-7,9-dihydropurine-2,6,8-trione?
3-dodecyl-7,9-dihydropurine-2,6,8-trione has a molecular weight of 336.44 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 10449681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).