2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

C17H23F3N4O8 — CID 171557496

About 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171557496) has the molecular formula C17H23F3N4O8 and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
• PubChem CID: 171557496
• Molecular Formula: C17H23F3N4O8
• Molecular Weight: 468.39 g/mol
• Exact Mass: 468.15
• IUPAC Name: 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H23F3N4O8/c18-17(19,20)16-21-2-1-11(24-16)23-9-6-32-10(15(29)14(9)28)5-22-12(25)7-30-3-4-31-8-13(26)27/h1-2,9-10,14-15,28-29H,3-8H2,(H,22,25)(H,26,27)(H,21,23,24)/t9-,10+,14+,15-/m0/s1
• InChIKey: WZZLGSATOVPOPS-RZCHIYRCSA-N
• XLogP: -1.37
• TPSA: 172.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171557496) is 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The InChIKey is WZZLGSATOVPOPS-RZCHIYRCSA-N. The full InChI is InChI=1S/C17H23F3N4O8/c18-17(19,20)16-21-2-1-11(24-16)23-9-6-32-10(15(29)14(9)28)5-22-12(25)7-30-3-4-31-8-13(26)27/h1-2,9-10,14-15,28-29H,3-8H2,(H,22,25)(H,26,27)(H,21,23,24)/t9-,10+,14+,15-/m0/s1.

What are the key properties of 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 468.39 g/mol, XLogP of -1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171557496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).