3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C12H15BrN4O4 — CID 168957622

IUPAC3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCCCBr)c(=O)n2C
InChIInChI=1S/C12H15BrN4O4/c1-15-7-14-10-9(15)11(19)17(12(20)16(10)2)6-8(18)21-5-3-4-13/h7H,3-6H2,1-2H3
InChIKeyLMAUPSYPZGKFBO-UHFFFAOYSA-N
MW359.18 g/mol
LogP-0.24
Rot. Bonds5

About 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 168957622) has the molecular formula C12H15BrN4O4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Name3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
PubChem CID168957622
Molecular FormulaC12H15BrN4O4
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC Name3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCCCBr)c(=O)n2C
InChIInChI=1S/C12H15BrN4O4/c1-15-7-14-10-9(15)11(19)17(12(20)16(10)2)6-8(18)21-5-3-4-13/h7H,3-6H2,1-2H3
InChIKeyLMAUPSYPZGKFBO-UHFFFAOYSA-N
XLogP-0.24
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 5-0.24
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 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-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

1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78764624
2-(5-bromo-1-benzofuran-2-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 55762404
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate
CID 176652771
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 167782250

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 168957622) is 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is Cn1cnc2c1c(=O)n(CC(=O)OCCCBr)c(=O)n2C.
What is the InChIKey of 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is LMAUPSYPZGKFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O4/c1-15-7-14-10-9(15)11(19)17(12(20)16(10)2)6-8(18)21-5-3-4-13/h7H,3-6H2,1-2H3.
What are the key properties of 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 359.18 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 168957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).