2-bromo-1,7-dihydropurin-6-one

C5H3BrN4O — CID 135413991

IUPAC2-bromo-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Br)nc2nc[nH]c12
InChIInChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKeyONXCBJOMYNPZNI-UHFFFAOYSA-N
MW215.01 g/mol
LogP0.41
Rot. Bonds

About 2-bromo-1,7-dihydropurin-6-one

2-bromo-1,7-dihydropurin-6-one (PubChem CID 135413991) has the molecular formula C5H3BrN4O and a molecular weight of 215.01 g/mol. Its IUPAC name is 2-bromo-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-bromo-1,7-dihydropurin-6-one
PubChem CID135413991
Molecular FormulaC5H3BrN4O
Molecular Weight215.01 g/mol
Exact Mass213.95
IUPAC Name2-bromo-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Br)nc2nc[nH]c12
InChIInChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKeyONXCBJOMYNPZNI-UHFFFAOYSA-N
XLogP0.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.01
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-1,7-dihydropurin-6-one 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

Theophylline
CID 2153
Guanine
CID 135398634
Xanthine
CID 1188
1-Methylxanthine
CID 80220
Hypoxanthine
CID 135398638
Dacarbazine
CID 135398738
5-Aminoimidazole-4-carboxamide
CID 9679
3-Methylxanthine
CID 70639
7-Methylguanine
CID 135398679
6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1)
CID 135436483
2-Thioxanthine
CID 1268185
5-(3,3-Dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide
CID 2942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,7-dihydropurin-6-one?
The IUPAC name of 2-bromo-1,7-dihydropurin-6-one (CID 135413991) is 2-bromo-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-bromo-1,7-dihydropurin-6-one?
The canonical SMILES for 2-bromo-1,7-dihydropurin-6-one is O=c1[nH]c(Br)nc2nc[nH]c12.
What is the InChIKey of 2-bromo-1,7-dihydropurin-6-one?
The InChIKey is ONXCBJOMYNPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11).
What are the key properties of 2-bromo-1,7-dihydropurin-6-one?
2-bromo-1,7-dihydropurin-6-one has a molecular weight of 215.01 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,7-dihydropurin-6-one is sourced from PubChem (CID 135413991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).