1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione

C32H59N5O3 — CID 67696459

IUPAC1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H59N5O3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-33-28(24-21-18-15-14-17-20-23-27(2)38)37-31(39)29-30(34-26-35(29)3)36(4)32(37)40/h26-28,33,38H,5-25H2,1-4H3
InChIKeyHXEQIRXWWQFLLQ-UHFFFAOYSA-N
MW561.86 g/mol
LogP6.72
Rot. Bonds24

About 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione

1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 67696459) has the molecular formula C32H59N5O3 and a molecular weight of 561.86 g/mol. Its IUPAC name is 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione
PubChem CID67696459
Molecular FormulaC32H59N5O3
Molecular Weight561.86 g/mol
Exact Mass561.46
IUPAC Name1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H59N5O3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-33-28(24-21-18-15-14-17-20-23-27(2)38)37-31(39)29-30(34-26-35(29)3)36(4)32(37)40/h26-28,33,38H,5-25H2,1-4H3
InChIKeyHXEQIRXWWQFLLQ-UHFFFAOYSA-N
XLogP6.72
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 56.72
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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Related Compounds

1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
CID 67813469
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671
1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 21187322
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
CID 67779862
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907

Frequently Asked Questions

What is the IUPAC name of 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione (CID 67696459) is 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione is CCCCCCCCCCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HXEQIRXWWQFLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N5O3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-33-28(24-21-18-15-14-17-20-23-27(2)38)37-31(39)29-30(34-26-35(29)3)36(4)32(37)40/h26-28,33,38H,5-25H2,1-4H3.
What are the key properties of 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 561.86 g/mol, XLogP of 6.72, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-hydroxy-1-(tetradecylamino)undecyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 67696459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).