[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate

C17H27BrN4O4 — CID 67695858

IUPAC[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate
SMILESCC(=O)OC(CBr)CCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H27BrN4O4/c1-12(23)26-13(10-18)8-6-4-5-7-9-22-11-20(2)14-15(24)19-17(25)21(3)16(14)22/h13H,4-11H2,1-3H3,(H,19,24,25)
InChIKeyYYLYIJZSSMOGCS-UHFFFAOYSA-N
MW431.33 g/mol
LogP1.56
Rot. Bonds9

About [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate

[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate (PubChem CID 67695858) has the molecular formula C17H27BrN4O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate
PubChem CID67695858
Molecular FormulaC17H27BrN4O4
Molecular Weight431.33 g/mol
Exact Mass430.12
IUPAC Name[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate
SMILESCC(=O)OC(CBr)CCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H27BrN4O4/c1-12(23)26-13(10-18)8-6-4-5-7-9-22-11-20(2)14-15(24)19-17(25)21(3)16(14)22/h13H,4-11H2,1-3H3,(H,19,24,25)
InChIKeyYYLYIJZSSMOGCS-UHFFFAOYSA-N
XLogP1.56
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate?
The IUPAC name of [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate (CID 67695858) is [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate.
What is the SMILES notation for [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate?
The canonical SMILES for [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate is CC(=O)OC(CBr)CCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate?
The InChIKey is YYLYIJZSSMOGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O4/c1-12(23)26-13(10-18)8-6-4-5-7-9-22-11-20(2)14-15(24)19-17(25)21(3)16(14)22/h13H,4-11H2,1-3H3,(H,19,24,25).
What are the key properties of [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate?
[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate has a molecular weight of 431.33 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate is sourced from PubChem (CID 67695858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).