8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione

C17H17BrN4O4 — CID 3299932

IUPAC8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C
InChIInChI=1S/C17H17BrN4O4/c1-3-4-5-22-15-13(16(23)20-17(22)24)21(2)14(19-15)9-6-11-12(7-10(9)18)26-8-25-11/h6-7H,3-5,8H2,1-2H3,(H,20,23,24)
InChIKeyXTPPLTQYSMJXHB-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.38
Rot. Bonds4

About 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione

8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione (PubChem CID 3299932) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione
PubChem CID3299932
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C
InChIInChI=1S/C17H17BrN4O4/c1-3-4-5-22-15-13(16(23)20-17(22)24)21(2)14(19-15)9-6-11-12(7-10(9)18)26-8-25-11/h6-7H,3-5,8H2,1-2H3,(H,20,23,24)
InChIKeyXTPPLTQYSMJXHB-UHFFFAOYSA-N
XLogP2.38
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione (CID 3299932) is 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C.
What is the InChIKey of 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is XTPPLTQYSMJXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-3-4-5-22-15-13(16(23)20-17(22)24)21(2)14(19-15)9-6-11-12(7-10(9)18)26-8-25-11/h6-7H,3-5,8H2,1-2H3,(H,20,23,24).
What are the key properties of 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione?
8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 421.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-bromo-1,3-benzodioxol-5-yl)-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 3299932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).