1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

C39H39F3N6O13 — CID 72701550

About 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 72701550) has the molecular formula C39H39F3N6O13 and a molecular weight of 856.76 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 72701550
• Molecular Formula: C39H39F3N6O13
• Molecular Weight: 856.76 g/mol
• Exact Mass: 856.25
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H38N6O11.C2HF3O2/c38-16-26-29(46)32(49)36(52-26)54-33(34-30(47)31(48)35(53-34)43-15-14-27(44)39-37(43)50)25-18-42(41-40-25)17-20-6-8-21(9-7-20)19-51-24-12-10-23(11-13-24)28(45)22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-15,18,26,29-36,46-49H,16-17,19,38H2,(H,39,44,50);(H,6,7)/t26-,29-,30+,31-,32-,33+,34+,35-,36+;/m1./s1
• InChIKey: BHFXPMADGMCRJN-LDFZHVOLSA-N
• XLogP: 0.40
• TPSA: 283.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.76
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 72701550) is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is BHFXPMADGMCRJN-LDFZHVOLSA-N. The full InChI is InChI=1S/C37H38N6O11.C2HF3O2/c38-16-26-29(46)32(49)36(52-26)54-33(34-30(47)31(48)35(53-34)43-15-14-27(44)39-37(43)50)25-18-42(41-40-25)17-20-6-8-21(9-7-20)19-51-24-12-10-23(11-13-24)28(45)22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-15,18,26,29-36,46-49H,16-17,19,38H2,(H,39,44,50);(H,6,7)/t26-,29-,30+,31-,32-,33+,34+,35-,36+;/m1./s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 856.76 g/mol, XLogP of 0.40, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72701550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).