8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione

C23H25BrN4O3 — CID 3922051

IUPAC8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(-c2ccc(-c3ccccc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C23H25BrN4O3/c1-13(2)11-27-19-21(28(12-14(3)4)23(30)26-22(19)29)25-20(27)18-10-9-17(31-18)15-7-5-6-8-16(15)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29,30)
InChIKeyZPYOEIQYKAXQNL-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.89
Rot. Bonds6

About 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione

8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione (PubChem CID 3922051) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
PubChem CID3922051
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(-c2ccc(-c3ccccc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C23H25BrN4O3/c1-13(2)11-27-19-21(28(12-14(3)4)23(30)26-22(19)29)25-20(27)18-10-9-17(31-18)15-7-5-6-8-16(15)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29,30)
InChIKeyZPYOEIQYKAXQNL-UHFFFAOYSA-N
XLogP4.89
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione (CID 3922051) is 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(-c2ccc(-c3ccccc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione?
The InChIKey is ZPYOEIQYKAXQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-13(2)11-27-19-21(28(12-14(3)4)23(30)26-22(19)29)25-20(27)18-10-9-17(31-18)15-7-5-6-8-16(15)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29,30).
What are the key properties of 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione?
8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione has a molecular weight of 485.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3922051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).