[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate

C22H21F6N5O8S2 — CID 59509704

IUPAC[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCC[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
InChIInChI=1S/C22H21F6N5O8S2/c1-3-20(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/h4-8,10-12,15,19H,3,9H2,1-2H3,(H,29,30,32,34)/t12-,15-,19+,20-/m0/s1
InChIKeyUPCGYKYXKYTDCO-XUQGBBHRSA-N
MW661.56 g/mol
LogP3.49
Rot. Bonds9

About [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate

[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 59509704) has the molecular formula C22H21F6N5O8S2 and a molecular weight of 661.56 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.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID59509704
Molecular FormulaC22H21F6N5O8S2
Molecular Weight661.56 g/mol
Exact Mass661.07
IUPAC Name[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCC[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
InChIInChI=1S/C22H21F6N5O8S2/c1-3-20(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/h4-8,10-12,15,19H,3,9H2,1-2H3,(H,29,30,32,34)/t12-,15-,19+,20-/m0/s1
InChIKeyUPCGYKYXKYTDCO-XUQGBBHRSA-N
XLogP3.49
TPSA168.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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?
The IUPAC name of [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate (CID 59509704) is [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate.
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?
The canonical SMILES for [(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate 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.
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?
The InChIKey is UPCGYKYXKYTDCO-XUQGBBHRSA-N. The full InChI is InChI=1S/C22H21F6N5O8S2/c1-3-20(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/h4-8,10-12,15,19H,3,9H2,1-2H3,(H,29,30,32,34)/t12-,15-,19+,20-/m0/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?
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 661.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 59509704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).