(2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol

C21H30F3N6O5+ — CID 177015196

About (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol

(2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol (PubChem CID 177015196) has the molecular formula C21H30F3N6O5+ and a molecular weight of 503.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol
• PubChem CID: 177015196
• Molecular Formula: C21H30F3N6O5+
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.22
• IUPAC Name: (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol
• SMILES: CO[C@H]1[C@@H](O)[C@@H](COCCOCCNc2cnccn2)OC[C@@H]1Nc1cncc(C(F)(F)F)[n+]1C
• InChI: InChI=1S/C21H29F3N6O5/c1-30-16(21(22,23)24)9-26-11-18(30)29-14-12-35-15(19(31)20(14)32-2)13-34-8-7-33-6-5-28-17-10-25-3-4-27-17/h3-4,9-11,14-15,19-20,31H,5-8,12-13H2,1-2H3,(H,27,28)/p+1/t14-,15+,19-,20+/m0/s1
• InChIKey: ZAZWHLGDFZETBL-IDENBPMYSA-O
• XLogP: 0.42
• TPSA: 123.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol?

The IUPAC name of (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol (CID 177015196) is (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol?

The canonical SMILES for (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol is CO[C@H]1[C@@H](O)[C@@H](COCCOCCNc2cnccn2)OC[C@@H]1Nc1cncc(C(F)(F)F)[n+]1C.

What is the InChIKey of (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol?

The InChIKey is ZAZWHLGDFZETBL-IDENBPMYSA-O. The full InChI is InChI=1S/C21H29F3N6O5/c1-30-16(21(22,23)24)9-26-11-18(30)29-14-12-35-15(19(31)20(14)32-2)13-34-8-7-33-6-5-28-17-10-25-3-4-27-17/h3-4,9-11,14-15,19-20,31H,5-8,12-13H2,1-2H3,(H,27,28)/p+1/t14-,15+,19-,20+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol?

(2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol has a molecular weight of 503.50 g/mol, XLogP of 0.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol is sourced from PubChem (CID 177015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).