1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione

C29H53N5O3 — CID 18944960

IUPAC1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C29H53N5O3/c1-4-5-6-7-15-18-21-30-23-25(35)20-17-14-12-10-8-9-11-13-16-19-22-34-28(36)26-27(31-24-32(26)2)33(3)29(34)37/h24-25,30,35H,4-23H2,1-3H3
InChIKeyLWRIMWDZKFXLEI-UHFFFAOYSA-N
MW519.78 g/mol
LogP5.04
Rot. Bonds22

About 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione

1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 18944960) has the molecular formula C29H53N5O3 and a molecular weight of 519.78 g/mol. Its IUPAC name is 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
PubChem CID18944960
Molecular FormulaC29H53N5O3
Molecular Weight519.78 g/mol
Exact Mass519.41
IUPAC Name1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C29H53N5O3/c1-4-5-6-7-15-18-21-30-23-25(35)20-17-14-12-10-8-9-11-13-16-19-22-34-28(36)26-27(31-24-32(26)2)33(3)29(34)37/h24-25,30,35H,4-23H2,1-3H3
InChIKeyLWRIMWDZKFXLEI-UHFFFAOYSA-N
XLogP5.04
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione (CID 18944960) is 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione is CCCCCCCCNCC(O)CCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LWRIMWDZKFXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N5O3/c1-4-5-6-7-15-18-21-30-23-25(35)20-17-14-12-10-8-9-11-13-16-19-22-34-28(36)26-27(31-24-32(26)2)33(3)29(34)37/h24-25,30,35H,4-23H2,1-3H3.
What are the key properties of 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione?
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 519.78 g/mol, XLogP of 5.04, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 18944960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).