[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate

C20H31BrN4O4 — CID 23287941

IUPAC[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
SMILESCC(=O)OC(CBr)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H31BrN4O4/c1-15(26)29-16(13-21)11-9-7-5-4-6-8-10-12-25-19(27)17-18(22-14-23(17)2)24(3)20(25)28/h14,16H,4-13H2,1-3H3
InChIKeyLWIOQKNUNLJZCC-UHFFFAOYSA-N
MW471.40 g/mol
LogP2.88
Rot. Bonds12

About [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate

[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate (PubChem CID 23287941) has the molecular formula C20H31BrN4O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
PubChem CID23287941
Molecular FormulaC20H31BrN4O4
Molecular Weight471.40 g/mol
Exact Mass470.15
IUPAC Name[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
SMILESCC(=O)OC(CBr)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H31BrN4O4/c1-15(26)29-16(13-21)11-9-7-5-4-6-8-10-12-25-19(27)17-18(22-14-23(17)2)24(3)20(25)28/h14,16H,4-13H2,1-3H3
InChIKeyLWIOQKNUNLJZCC-UHFFFAOYSA-N
XLogP2.88
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate 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

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848

Frequently Asked Questions

What is the IUPAC name of [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate?
The IUPAC name of [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate (CID 23287941) is [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate.
What is the SMILES notation for [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate?
The canonical SMILES for [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate is CC(=O)OC(CBr)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate?
The InChIKey is LWIOQKNUNLJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O4/c1-15(26)29-16(13-21)11-9-7-5-4-6-8-10-12-25-19(27)17-18(22-14-23(17)2)24(3)20(25)28/h14,16H,4-13H2,1-3H3.
What are the key properties of [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate?
[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate has a molecular weight of 471.40 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate is sourced from PubChem (CID 23287941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).