1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione

C24H43N5O3 — CID 18004837

IUPAC1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCCCCNCC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C24H43N5O3/c1-4-5-6-7-8-9-10-11-13-16-25-18-20(30)15-12-14-17-29-23(31)21-22(26-19-27(21)2)28(3)24(29)32/h19-20,25,30H,4-18H2,1-3H3
InChIKeyQXPKEQRUUAXZSO-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.09
Rot. Bonds17

About 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione

1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 18004837) has the molecular formula C24H43N5O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
PubChem CID18004837
Molecular FormulaC24H43N5O3
Molecular Weight449.64 g/mol
Exact Mass449.34
IUPAC Name1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCCCCCCNCC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C24H43N5O3/c1-4-5-6-7-8-9-10-11-13-16-25-18-20(30)15-12-14-17-29-23(31)21-22(26-19-27(21)2)28(3)24(29)32/h19-20,25,30H,4-18H2,1-3H3
InChIKeyQXPKEQRUUAXZSO-UHFFFAOYSA-N
XLogP3.09
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione (CID 18004837) is 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione is CCCCCCCCCCCNCC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is QXPKEQRUUAXZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O3/c1-4-5-6-7-8-9-10-11-13-16-25-18-20(30)15-12-14-17-29-23(31)21-22(26-19-27(21)2)28(3)24(29)32/h19-20,25,30H,4-18H2,1-3H3.
What are the key properties of 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione?
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 449.64 g/mol, XLogP of 3.09, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 18004837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).