9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione

C13H18BrN5O3 — CID 142689753

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CC4CCC(C3)N4)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C13H18BrN5O3/c1-22-13-10(20)17-12(21)19(14)11(13)18(6-15-13)9-4-7-2-3-8(5-9)16-7/h6-9,11,16H,2-5H2,1H3,(H,17,20,21)
InChIKeyGBSRWKVDRVUETI-UHFFFAOYSA-N
MW372.22 g/mol
LogP0.14
Rot. Bonds2

About 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione

9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione (PubChem CID 142689753) has the molecular formula C13H18BrN5O3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
PubChem CID142689753
Molecular FormulaC13H18BrN5O3
Molecular Weight372.22 g/mol
Exact Mass371.06
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CC4CCC(C3)N4)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C13H18BrN5O3/c1-22-13-10(20)17-12(21)19(14)11(13)18(6-15-13)9-4-7-2-3-8(5-9)16-7/h6-9,11,16H,2-5H2,1H3,(H,17,20,21)
InChIKeyGBSRWKVDRVUETI-UHFFFAOYSA-N
XLogP0.14
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione with MolForge

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Related Compounds

3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
CID 142689778
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689762
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689812
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
3-bromo-5-methoxy-9-piperidin-4-yl-4H-purine-2,6-dione
CID 142690144

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione (CID 142689753) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione.
What is the SMILES notation for 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione is COC12N=CN(C3CC4CCC(C3)N4)C1N(Br)C(=O)NC2=O.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione?
The InChIKey is GBSRWKVDRVUETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O3/c1-22-13-10(20)17-12(21)19(14)11(13)18(6-15-13)9-4-7-2-3-8(5-9)16-7/h6-9,11,16H,2-5H2,1H3,(H,17,20,21).
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione?
9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione has a molecular weight of 372.22 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione is sourced from PubChem (CID 142689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).