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

C22H24F3N5O8S2 — CID 59509619

IUPAC[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C22H24F3N5O8S2/c1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t13-,16-,20+,21-/m0/s1
InChIKeyTXDVXTHXDCUHFA-ISDGYBEFSA-N
MW607.59 g/mol
LogP2.60
Rot. Bonds9

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

[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 59509619) has the molecular formula C22H24F3N5O8S2 and a molecular weight of 607.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID59509619
Molecular FormulaC22H24F3N5O8S2
Molecular Weight607.59 g/mol
Exact Mass607.10
IUPAC Name[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@]1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C22H24F3N5O8S2/c1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t13-,16-,20+,21-/m0/s1
InChIKeyTXDVXTHXDCUHFA-ISDGYBEFSA-N
XLogP2.60
TPSA168.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 52.60
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)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 59509619) is [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is CC[C@@]1(COS(C)(=O)=O)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)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is TXDVXTHXDCUHFA-ISDGYBEFSA-N. The full InChI is InChI=1S/C22H24F3N5O8S2/c1-4-21(10-36-39(3,32)33)13(2)16(38-40(34,35)22(23,24)25)20(37-21)30-12-28-15-17(26-11-27-18(15)30)29-19(31)14-8-6-5-7-9-14/h5-9,11-13,16,20H,4,10H2,1-3H3,(H,26,27,29,31)/t13-,16-,20+,21-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(2R,3S,4S,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 607.59 g/mol, XLogP of 2.60, 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)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59509619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).