octadecanoic acid;7H-purin-6-amine

C23H41N5O2 — CID 141436047

IUPACoctadecanoic acid;7H-purin-6-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H36O2.C5H5N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-3-5(9-1-7-3)10-2-8-4/h2-17H2,1H3,(H,19,20);1-2H,(H3,6,7,8,9,10)
InChIKeySXXADMPCWMTOKW-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.27
Rot. Bonds16

About octadecanoic acid;7H-purin-6-amine

octadecanoic acid;7H-purin-6-amine (PubChem CID 141436047) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is octadecanoic acid;7H-purin-6-amine.

Molecular Properties

Compound Nameoctadecanoic acid;7H-purin-6-amine
PubChem CID141436047
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Nameoctadecanoic acid;7H-purin-6-amine
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H36O2.C5H5N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-3-5(9-1-7-3)10-2-8-4/h2-17H2,1H3,(H,19,20);1-2H,(H3,6,7,8,9,10)
InChIKeySXXADMPCWMTOKW-UHFFFAOYSA-N
XLogP6.27
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
benzamide;7H-purin-6-amine
CID 66705736
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161
6-tetradecyl-7H-purine
CID 101215358
3,7-dihydropurine-2,6-dione;hexadecanoic acid
CID 157300162
bis(7H-purin-6-amine);sulfate
CID 23616791
2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 87633644
bis(nonanoic acid);pyrimidin-2-amine
CID 139195998
docosanoic acid;gallane
CID 175575913
CID 87141410
CID 87141410

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;7H-purin-6-amine?
The IUPAC name of octadecanoic acid;7H-purin-6-amine (CID 141436047) is octadecanoic acid;7H-purin-6-amine.
What is the SMILES notation for octadecanoic acid;7H-purin-6-amine?
The canonical SMILES for octadecanoic acid;7H-purin-6-amine is CCCCCCCCCCCCCCCCCC(=O)O.Nc1ncnc2nc[nH]c12.
What is the InChIKey of octadecanoic acid;7H-purin-6-amine?
The InChIKey is SXXADMPCWMTOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H5N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-3-5(9-1-7-3)10-2-8-4/h2-17H2,1H3,(H,19,20);1-2H,(H3,6,7,8,9,10).
What are the key properties of octadecanoic acid;7H-purin-6-amine?
octadecanoic acid;7H-purin-6-amine has a molecular weight of 419.61 g/mol, XLogP of 6.27, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;7H-purin-6-amine is sourced from PubChem (CID 141436047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).