[(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

C22H20F6N10O6 — CID 21355840

About [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 21355840) has the molecular formula C22H20F6N10O6 and a molecular weight of 634.45 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 21355840
• Molecular Formula: C22H20F6N10O6
• Molecular Weight: 634.45 g/mol
• Exact Mass: 634.15
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5cn(C)cn5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C22H20F6N10O6/c1-8-33-16(44-36-8)12-11(42-18(39)21(23,24)25)13(43-19(40)22(26,27)28)17(41-12)38-7-32-10-14(29)34-20(35-15(10)38)30-4-3-9-5-37(2)6-31-9/h5-7,11-13,17H,3-4H2,1-2H3,(H3,29,30,34,35)/t11-,12+,13-,17-/m1/s1
• InChIKey: LNVUOZPPRNCYCU-IPJQOSJUSA-N
• XLogP: 1.71
• TPSA: 200.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.45
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 21355840) is [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is Cc1noc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5cn(C)cn5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)n1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is LNVUOZPPRNCYCU-IPJQOSJUSA-N. The full InChI is InChI=1S/C22H20F6N10O6/c1-8-33-16(44-36-8)12-11(42-18(39)21(23,24)25)13(43-19(40)22(26,27)28)17(41-12)38-7-32-10-14(29)34-20(35-15(10)38)30-4-3-9-5-37(2)6-31-9/h5-7,11-13,17H,3-4H2,1-2H3,(H3,29,30,34,35)/t11-,12+,13-,17-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?

[(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 634.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 21355840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).