N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide

C32H57N5O4 — CID 54508907

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39)
InChIKeyYHRWFUGKRGSGSB-UHFFFAOYSA-N
MW575.84 g/mol
LogP5.73
Rot. Bonds24

About N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide (PubChem CID 54508907) has the molecular formula C32H57N5O4 and a molecular weight of 575.84 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
PubChem CID54508907
Molecular FormulaC32H57N5O4
Molecular Weight575.84 g/mol
Exact Mass575.44
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39)
InChIKeyYHRWFUGKRGSGSB-UHFFFAOYSA-N
XLogP5.73
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 55.73
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-[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
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621

Frequently Asked Questions

What is the IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide (CID 54508907) is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
The InChIKey is YHRWFUGKRGSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N5O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-28(39)33-25-27(38)22-19-16-13-12-15-18-21-24-37-31(40)29-30(34-26-35(29)2)36(3)32(37)41/h26-27,38H,4-25H2,1-3H3,(H,33,39).
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide has a molecular weight of 575.84 g/mol, XLogP of 5.73, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide is sourced from PubChem (CID 54508907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).