2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one

C9H5Br2N5OS — CID 136766848

IUPAC2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cc(Br)sc3Br)[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H5Br2N5OS/c10-3-1-2(5(11)18-3)6-13-4-7(14-6)15-9(12)16-8(4)17/h1H,(H4,12,13,14,15,16,17)
InChIKeyPDIQMKJULCFZRO-UHFFFAOYSA-N
MW391.05 g/mol
LogP2.48
Rot. Bonds1

About 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one

2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one (PubChem CID 136766848) has the molecular formula C9H5Br2N5OS and a molecular weight of 391.05 g/mol. Its IUPAC name is 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
PubChem CID136766848
Molecular FormulaC9H5Br2N5OS
Molecular Weight391.05 g/mol
Exact Mass388.86
IUPAC Name2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cc(Br)sc3Br)[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H5Br2N5OS/c10-3-1-2(5(11)18-3)6-13-4-7(14-6)15-9(12)16-8(4)17/h1H,(H4,12,13,14,15,16,17)
InChIKeyPDIQMKJULCFZRO-UHFFFAOYSA-N
XLogP2.48
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one (CID 136766848) is 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one is Nc1nc2nc(-c3cc(Br)sc3Br)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one?
The InChIKey is PDIQMKJULCFZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N5OS/c10-3-1-2(5(11)18-3)6-13-4-7(14-6)15-9(12)16-8(4)17/h1H,(H4,12,13,14,15,16,17).
What are the key properties of 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one?
2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one has a molecular weight of 391.05 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136766848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).