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

C15H17BrF3N5O4 — CID 142689778

IUPAC3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CC4CCC(C3)N4C(=O)C(F)(F)F)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C15H17BrF3N5O4/c1-28-14-10(25)21-13(27)24(16)11(14)22(6-20-14)9-4-7-2-3-8(5-9)23(7)12(26)15(17,18)19/h6-9,11H,2-5H2,1H3,(H,21,25,27)
InChIKeyMVIJSTKIOJKOQV-UHFFFAOYSA-N
MW468.23 g/mol
LogP0.95
Rot. Bonds2

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

3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione (PubChem CID 142689778) has the molecular formula C15H17BrF3N5O4 and a molecular weight of 468.23 g/mol. Its IUPAC name is 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
PubChem CID142689778
Molecular FormulaC15H17BrF3N5O4
Molecular Weight468.23 g/mol
Exact Mass467.04
IUPAC Name3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione
SMILESCOC12N=CN(C3CC4CCC(C3)N4C(=O)C(F)(F)F)C1N(Br)C(=O)NC2=O
InChIInChI=1S/C15H17BrF3N5O4/c1-28-14-10(25)21-13(27)24(16)11(14)22(6-20-14)9-4-7-2-3-8(5-9)23(7)12(26)15(17,18)19/h6-9,11H,2-5H2,1H3,(H,21,25,27)
InChIKeyMVIJSTKIOJKOQV-UHFFFAOYSA-N
XLogP0.95
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-bromo-5-methoxy-9-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-4H-purine-2,6-dione
CID 142690175
9-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-5-methoxy-4H-purine-2,6-dione
CID 142689753
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methoxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione?
The IUPAC name of 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) is 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione.
What is the SMILES notation for 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione?
The canonical SMILES for 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione is COC12N=CN(C3CC4CCC(C3)N4C(=O)C(F)(F)F)C1N(Br)C(=O)NC2=O.
What is the InChIKey of 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione?
The InChIKey is MVIJSTKIOJKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O4/c1-28-14-10(25)21-13(27)24(16)11(14)22(6-20-14)9-4-7-2-3-8(5-9)23(7)12(26)15(17,18)19/h6-9,11H,2-5H2,1H3,(H,21,25,27).
What are the key properties of 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione?
3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione has a molecular weight of 468.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-4H-purine-2,6-dione is sourced from PubChem (CID 142689778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).