(2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol

C21H36F2N4O7 — CID 177357047

About (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol

(2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol (PubChem CID 177357047) has the molecular formula C21H36F2N4O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol
• PubChem CID: 177357047
• Molecular Formula: C21H36F2N4O7
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol
• SMILES: CCC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)COCCOCCOCCN)n1
• InChI: InChI=1S/C21H36F2N4O7/c1-2-3-14-18(20(30)19(29)15(12-28)34-14)27-17-11-25-10-16(26-17)21(22,23)13-33-9-8-32-7-6-31-5-4-24/h10-11,14-15,18-20,28-30H,2-9,12-13,24H2,1H3,(H,26,27)/t14-,15-,18+,19+,20-/m1/s1
• InChIKey: QQNIEEFTVPQFAU-PYIJOLGTSA-N
• XLogP: -0.36
• TPSA: 161.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	-0.36
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 (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol (CID 177357047) is (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol is CCC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)COCCOCCOCCN)n1.

What is the InChIKey of (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol?

The InChIKey is QQNIEEFTVPQFAU-PYIJOLGTSA-N. The full InChI is InChI=1S/C21H36F2N4O7/c1-2-3-14-18(20(30)19(29)15(12-28)34-14)27-17-11-25-10-16(26-17)21(22,23)13-33-9-8-32-7-6-31-5-4-24/h10-11,14-15,18-20,28-30H,2-9,12-13,24H2,1H3,(H,26,27)/t14-,15-,18+,19+,20-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol?

(2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol has a molecular weight of 494.54 g/mol, XLogP of -0.36, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol is sourced from PubChem (CID 177357047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).