2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid

C17H24F3N3O9 — CID 171558847

About 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid (PubChem CID 171558847) has the molecular formula C17H24F3N3O9 and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
• PubChem CID: 171558847
• Molecular Formula: C17H24F3N3O9
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.15
• IUPAC Name: 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C17H24F3N3O9/c18-17(19,20)11-5-12(31-4-3-29-1-2-30-8-13(25)26)23-16(22-11)21-9-7-32-10(6-24)15(28)14(9)27/h5,9-10,14-15,24,27-28H,1-4,6-8H2,(H,25,26)(H,21,22,23)/t9-,10+,14+,15-/m0/s1
• InChIKey: OTELGCOLMXOQNG-RZCHIYRCSA-N
• XLogP: -1.11
• TPSA: 172.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid (CID 171558847) is 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?

The InChIKey is OTELGCOLMXOQNG-RZCHIYRCSA-N. The full InChI is InChI=1S/C17H24F3N3O9/c18-17(19,20)11-5-12(31-4-3-29-1-2-30-8-13(25)26)23-16(22-11)21-9-7-32-10(6-24)15(28)14(9)27/h5,9-10,14-15,24,27-28H,1-4,6-8H2,(H,25,26)(H,21,22,23)/t9-,10+,14+,15-/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid has a molecular weight of 471.39 g/mol, XLogP of -1.11, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171558847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).