(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one

C17H14BrF3N6O4 — CID 44538023

IUPAC(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC[C@H](CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)O1
InChIInChI=1S/C17H14BrF3N6O4/c18-9-1-2-12(31-17(19,20)21)8(3-9)7-27-13-11(25-15(27)28)6-23-14(26-13)22-4-10-5-24-16(29)30-10/h1-3,6,10H,4-5,7H2,(H,24,29)(H,25,28)(H,22,23,26)/t10-/m0/s1
InChIKeyVRHQPQRSXYDLFM-JTQLQIEISA-N
MW503.24 g/mol
LogP2.35
Rot. Bonds6

About (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one

(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one (PubChem CID 44538023) has the molecular formula C17H14BrF3N6O4 and a molecular weight of 503.24 g/mol. Its IUPAC name is (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
PubChem CID44538023
Molecular FormulaC17H14BrF3N6O4
Molecular Weight503.24 g/mol
Exact Mass502.02
IUPAC Name(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC[C@H](CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)O1
InChIInChI=1S/C17H14BrF3N6O4/c18-9-1-2-12(31-17(19,20)21)8(3-9)7-27-13-11(25-15(27)28)6-23-14(26-13)22-4-10-5-24-16(29)30-10/h1-3,6,10H,4-5,7H2,(H,24,29)(H,25,28)(H,22,23,26)/t10-/m0/s1
InChIKeyVRHQPQRSXYDLFM-JTQLQIEISA-N
XLogP2.35
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.24
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one (CID 44538023) is (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one is O=C1NC[C@H](CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)O1.
What is the InChIKey of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is VRHQPQRSXYDLFM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrF3N6O4/c18-9-1-2-12(31-17(19,20)21)8(3-9)7-27-13-11(25-15(27)28)6-23-14(26-13)22-4-10-5-24-16(29)30-10/h1-3,6,10H,4-5,7H2,(H,24,29)(H,25,28)(H,22,23,26)/t10-/m0/s1.
What are the key properties of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 503.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 44538023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).