9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate

C67H65F6N11O9S2 — CID 91124995

IUPAC9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)O1)[C@H]2C
InChIInChI=1S/C34H31F6N5O7S2.C33H34N6O2/c1-3-31(19-50-53(46,47)33(35,36)37)22(2)27(52-54(48,49)34(38,39)40)30(51-31)45-21-43-26-28(41-20-42-29(26)45)44-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;1-4-32-20-39(40-3)28(23(32)2)31(41-32)38-22-36-27-29(34-21-35-30(27)38)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h4-18,20-22,27,30H,3,19H2,1-2H3,(H,41,42,44);5-19,21-23,28,31H,4,20H2,1-3H3,(H,34,35,37)/t22-,27-,30-,31-;23-,28+,31-,32-/m11/s1
InChIKeyBVUOQVHGUWUEFC-UOFOZLRVSA-N
MW1346.45 g/mol
LogP12.43
Rot. Bonds20

About 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate

9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 91124995) has the molecular formula C67H65F6N11O9S2 and a molecular weight of 1346.45 g/mol. Its IUPAC name is 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID91124995
Molecular FormulaC67H65F6N11O9S2
Molecular Weight1346.45 g/mol
Exact Mass1345.43
IUPAC Name9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)O1)[C@H]2C
InChIInChI=1S/C34H31F6N5O7S2.C33H34N6O2/c1-3-31(19-50-53(46,47)33(35,36)37)22(2)27(52-54(48,49)34(38,39)40)30(51-31)45-21-43-26-28(41-20-42-29(26)45)44-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;1-4-32-20-39(40-3)28(23(32)2)31(41-32)38-22-36-27-29(34-21-35-30(27)38)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h4-18,20-22,27,30H,3,19H2,1-2H3,(H,41,42,44);5-19,21-23,28,31H,4,20H2,1-3H3,(H,34,35,37)/t22-,27-,30-,31-;23-,28+,31-,32-/m11/s1
InChIKeyBVUOQVHGUWUEFC-UOFOZLRVSA-N
XLogP12.43
TPSA228.93 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.45
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate (CID 91124995) is 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate is CC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)O1)[C@H]2C.
What is the InChIKey of 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is BVUOQVHGUWUEFC-UOFOZLRVSA-N. The full InChI is InChI=1S/C34H31F6N5O7S2.C33H34N6O2/c1-3-31(19-50-53(46,47)33(35,36)37)22(2)27(52-54(48,49)34(38,39)40)30(51-31)45-21-43-26-28(41-20-42-29(26)45)44-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;1-4-32-20-39(40-3)28(23(32)2)31(41-32)38-22-36-27-29(34-21-35-30(27)38)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h4-18,20-22,27,30H,3,19H2,1-2H3,(H,41,42,44);5-19,21-23,28,31H,4,20H2,1-3H3,(H,34,35,37)/t22-,27-,30-,31-;23-,28+,31-,32-/m11/s1.
What are the key properties of 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate?
9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 1346.45 g/mol, XLogP of 12.43, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-tritylpurin-6-amine;[(2S,3R,4R,5R)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 91124995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).