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

C18H16BrF3N6O4 — CID 42605718

IUPAC(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)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)ccc4COC(F)(F)F)c3n2)O1
InChIInChI=1S/C18H16BrF3N6O4/c19-11-2-1-9(8-31-18(20,21)22)10(3-11)7-28-14-13(26-16(28)29)6-24-15(27-14)23-4-12-5-25-17(30)32-12/h1-3,6,12H,4-5,7-8H2,(H,25,30)(H,26,29)(H,23,24,27)/t12-/m0/s1
InChIKeyLCYGJTRBTXWZIP-LBPRGKRZSA-N
MW517.26 g/mol
LogP2.49
Rot. Bonds7

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

(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one (PubChem CID 42605718) has the molecular formula C18H16BrF3N6O4 and a molecular weight of 517.26 g/mol. Its IUPAC name is (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)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-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
PubChem CID42605718
Molecular FormulaC18H16BrF3N6O4
Molecular Weight517.26 g/mol
Exact Mass516.04
IUPAC Name(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)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)ccc4COC(F)(F)F)c3n2)O1
InChIInChI=1S/C18H16BrF3N6O4/c19-11-2-1-9(8-31-18(20,21)22)10(3-11)7-28-14-13(26-16(28)29)6-24-15(27-14)23-4-12-5-25-17(30)32-12/h1-3,6,12H,4-5,7-8H2,(H,25,30)(H,26,29)(H,23,24,27)/t12-/m0/s1
InChIKeyLCYGJTRBTXWZIP-LBPRGKRZSA-N
XLogP2.49
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.26
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)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-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one (CID 42605718) is (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)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-(trifluoromethoxymethyl)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-(trifluoromethoxymethyl)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)ccc4COC(F)(F)F)c3n2)O1.
What is the InChIKey of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is LCYGJTRBTXWZIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrF3N6O4/c19-11-2-1-9(8-31-18(20,21)22)10(3-11)7-28-14-13(26-16(28)29)6-24-15(27-14)23-4-12-5-25-17(30)32-12/h1-3,6,12H,4-5,7-8H2,(H,25,30)(H,26,29)(H,23,24,27)/t12-/m0/s1.
What are the key properties of (5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one?
(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 517.26 g/mol, XLogP of 2.49, 7 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-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 42605718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).