3,7-dihydropurine-2,6-dione;hexadecanoic acid

C21H36N4O4 — CID 157300162

IUPAC3,7-dihydropurine-2,6-dione;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C16H32O2.C5H4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-15H2,1H3,(H,17,18);1H,(H3,6,7,8,9,10,11)
InChIKeyBBUOATKIIGYOOM-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.49
Rot. Bonds14

About 3,7-dihydropurine-2,6-dione;hexadecanoic acid

3,7-dihydropurine-2,6-dione;hexadecanoic acid (PubChem CID 157300162) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;hexadecanoic acid.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;hexadecanoic acid
PubChem CID157300162
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name3,7-dihydropurine-2,6-dione;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C16H32O2.C5H4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-15H2,1H3,(H,17,18);1H,(H3,6,7,8,9,10,11)
InChIKeyBBUOATKIIGYOOM-UHFFFAOYSA-N
XLogP4.49
TPSA131.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-dihydropurine-2,6-dione;dihydrochloride
CID 141330661
2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione
CID 71061380
octadecanoic acid;7H-purin-6-amine
CID 141436047
octadecanoic acid;propanedioic acid
CID 159340862
CID 57488644
CID 57488644
CID 87141410
CID 87141410
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;hexadecanoic acid?
The IUPAC name of 3,7-dihydropurine-2,6-dione;hexadecanoic acid (CID 157300162) is 3,7-dihydropurine-2,6-dione;hexadecanoic acid.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;hexadecanoic acid?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;hexadecanoic acid?
The InChIKey is BBUOATKIIGYOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C5H4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-15H2,1H3,(H,17,18);1H,(H3,6,7,8,9,10,11).
What are the key properties of 3,7-dihydropurine-2,6-dione;hexadecanoic acid?
3,7-dihydropurine-2,6-dione;hexadecanoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;hexadecanoic acid is sourced from PubChem (CID 157300162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).