[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C82H92F9N24O20PS2 — CID 158019907

About [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 158019907) has the molecular formula C82H92F9N24O20PS2 and a molecular weight of 1999.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• PubChem CID: 158019907
• Molecular Formula: C82H92F9N24O20PS2
• Molecular Weight: 1999.88 g/mol
• Exact Mass: 1998.60
• IUPAC Name: [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
• SMILES: CC[C@@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2C.CC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(C)OCCC#N.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN(OCCF)[C@@H]1[C@@H]2O)c1ccccc1
• InChI: InChI=1S/C25H29FN7O5P.C22H21F6N5O8S2.C20H21FN6O5.C15H21FN6O2/c1-3-25-14-33(35-13-10-26)19(20(25)38-39(2)36-12-7-11-27)24(37-25)32-16-30-18-21(28-15-29-22(18)32)31-23(34)17-8-5-4-6-9-17;1-3-20(9-39-42(35,36)21(23,24)25)12(2)15(41-43(37,38)22(26,27)28)19(40-20)33-11-31-14-16(29-10-30-17(14)33)32-18(34)13-7-5-4-6-8-13;21-6-7-31-27-8-20(9-28)15(29)14(27)19(32-20)26-11-24-13-16(22-10-23-17(13)26)25-18(30)12-4-2-1-3-5-12;1-3-15-6-22(23-5-4-16)11(9(15)2)14(24-15)21-8-20-10-12(17)18-7-19-13(10)21/h4-6,8-9,15-16,19-20,24H,3,7,10,12-14H2,1-2H3,(H,28,29,31,34);4-8,10-12,15,19H,3,9H2,1-2H3,(H,29,30,32,34);1-5,10-11,14-15,19,28-29H,6-9H2,(H,22,23,25,30);7-9,11,14H,3-6H2,1-2H3,(H2,17,18,19)/t19-,20+,24-,25+,39?;12-,15-,19+,20-;14-,15+,19-,20-;9-,11+,14+,15-/m1010/s1
• InChIKey: FFXXGCPEOPLUCU-RZZAQKHMSA-N
• XLogP: 8.68
• TPSA: 531.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.88
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The IUPAC name of [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 158019907) is [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The canonical SMILES for [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is CC[C@@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2C.CC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(C)OCCC#N.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN(OCCF)[C@@H]1[C@@H]2O)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

The InChIKey is FFXXGCPEOPLUCU-RZZAQKHMSA-N. The full InChI is InChI=1S/C25H29FN7O5P.C22H21F6N5O8S2.C20H21FN6O5.C15H21FN6O2/c1-3-25-14-33(35-13-10-26)19(20(25)38-39(2)36-12-7-11-27)24(37-25)32-16-30-18-21(28-15-29-22(18)32)31-23(34)17-8-5-4-6-9-17;1-3-20(9-39-42(35,36)21(23,24)25)12(2)15(41-43(37,38)22(26,27)28)19(40-20)33-11-31-14-16(29-10-30-17(14)33)32-18(34)13-7-5-4-6-8-13;21-6-7-31-27-8-20(9-28)15(29)14(27)19(32-20)26-11-24-13-16(22-10-23-17(13)26)25-18(30)12-4-2-1-3-5-12;1-3-15-6-22(23-5-4-16)11(9(15)2)14(24-15)21-8-20-10-12(17)18-7-19-13(10)21/h4-6,8-9,15-16,19-20,24H,3,7,10,12-14H2,1-2H3,(H,28,29,31,34);4-8,10-12,15,19H,3,9H2,1-2H3,(H,29,30,32,34);1-5,10-11,14-15,19,28-29H,6-9H2,(H,22,23,25,30);7-9,11,14H,3-6H2,1-2H3,(H2,17,18,19)/t19-,20+,24-,25+,39?;12-,15-,19+,20-;14-,15+,19-,20-;9-,11+,14+,15-/m1010/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?

[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 1999.88 g/mol, XLogP of 8.68, 33 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate;N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;9-[(1R,3R,4R,7S)-1-ethyl-5-(2-fluoroethoxy)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-amine;N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158019907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).