3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione

C30H55N5O2 — CID 18004844

IUPAC3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
SMILESCCCCCCCCCCCCCCNCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C30H55N5O2/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-31-24-21-18-15-13-16-19-22-25-35-29(36)27-28(32-26-33(27)2)34(3)30(35)37/h26,31H,4-25H2,1-3H3
InChIKeyXDDQYYSBJNMMKQ-UHFFFAOYSA-N
MW517.80 g/mol
LogP6.46
Rot. Bonds23

About 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione

3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione (PubChem CID 18004844) has the molecular formula C30H55N5O2 and a molecular weight of 517.80 g/mol. Its IUPAC name is 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
PubChem CID18004844
Molecular FormulaC30H55N5O2
Molecular Weight517.80 g/mol
Exact Mass517.44
IUPAC Name3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
SMILESCCCCCCCCCCCCCCNCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C30H55N5O2/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-31-24-21-18-15-13-16-19-22-25-35-29(36)27-28(32-26-33(27)2)34(3)30(35)37/h26,31H,4-25H2,1-3H3
InChIKeyXDDQYYSBJNMMKQ-UHFFFAOYSA-N
XLogP6.46
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
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
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione (CID 18004844) is 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione is CCCCCCCCCCCCCCNCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione?
The InChIKey is XDDQYYSBJNMMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N5O2/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-31-24-21-18-15-13-16-19-22-25-35-29(36)27-28(32-26-33(27)2)34(3)30(35)37/h26,31H,4-25H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione?
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione has a molecular weight of 517.80 g/mol, XLogP of 6.46, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione is sourced from PubChem (CID 18004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).