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

C22H38F2N4O7 — CID 178103606

About (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(methoxymethyl)-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-(methoxymethyl)-6-propyloxane-3,4-diol (PubChem CID 178103606) has the molecular formula C22H38F2N4O7 and a molecular weight of 508.56 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-(methoxymethyl)-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-(methoxymethyl)-6-propyloxane-3,4-diol
• PubChem CID: 178103606
• Molecular Formula: C22H38F2N4O7
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.27
• IUPAC Name: (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(methoxymethyl)-6-propyloxane-3,4-diol
• SMILES: CCC[C@H]1O[C@H](COC)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)COCCOCCOCCN)n1
• InChI: InChI=1S/C22H38F2N4O7/c1-3-4-15-19(21(30)20(29)16(35-15)13-31-2)28-18-12-26-11-17(27-18)22(23,24)14-34-10-9-33-8-7-32-6-5-25/h11-12,15-16,19-21,29-30H,3-10,13-14,25H2,1-2H3,(H,27,28)/t15-,16-,19+,20+,21-/m1/s1
• InChIKey: SEJFLHIORVLSKW-RLVOKJKJSA-N
• XLogP: 0.29
• TPSA: 150.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
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-(methoxymethyl)-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-(methoxymethyl)-6-propyloxane-3,4-diol (CID 178103606) is (2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6-propyloxane-3,4-diol is CCC[C@H]1O[C@H](COC)[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-(methoxymethyl)-6-propyloxane-3,4-diol?

The InChIKey is SEJFLHIORVLSKW-RLVOKJKJSA-N. The full InChI is InChI=1S/C22H38F2N4O7/c1-3-4-15-19(21(30)20(29)16(35-15)13-31-2)28-18-12-26-11-17(27-18)22(23,24)14-34-10-9-33-8-7-32-6-5-25/h11-12,15-16,19-21,29-30H,3-10,13-14,25H2,1-2H3,(H,27,28)/t15-,16-,19+,20+,21-/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-(methoxymethyl)-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-(methoxymethyl)-6-propyloxane-3,4-diol has a molecular weight of 508.56 g/mol, XLogP of 0.29, 17 rotatable bonds, 4 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-(methoxymethyl)-6-propyloxane-3,4-diol is sourced from PubChem (CID 178103606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).