[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C25H30F3N5O12S3 — CID 89336060

IUPAC[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCCCCOC1C(OS(=O)(=O)C(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C25H30F3N5O12S3/c1-4-5-11-41-19-18(45-48(39,40)25(26,27)28)23(44-24(19,12-42-46(2,35)36)13-43-47(3,37)38)33-15-31-17-20(29-14-30-21(17)33)32-22(34)16-9-7-6-8-10-16/h6-10,14-15,18-19,23H,4-5,11-13H2,1-3H3,(H,29,30,32,34)/t18?,19?,23-/m1/s1
InChIKeyCHTSEYCFFAUKIZ-MTNXOHHFSA-N
MW745.73 g/mol
LogP1.72
Rot. Bonds15

About [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 89336060) has the molecular formula C25H30F3N5O12S3 and a molecular weight of 745.73 g/mol. Its IUPAC name is [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID89336060
Molecular FormulaC25H30F3N5O12S3
Molecular Weight745.73 g/mol
Exact Mass745.10
IUPAC Name[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCCCCOC1C(OS(=O)(=O)C(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C25H30F3N5O12S3/c1-4-5-11-41-19-18(45-48(39,40)25(26,27)28)23(44-24(19,12-42-46(2,35)36)13-43-47(3,37)38)33-15-31-17-20(29-14-30-21(17)33)32-22(34)16-9-7-6-8-10-16/h6-10,14-15,18-19,23H,4-5,11-13H2,1-3H3,(H,29,30,32,34)/t18?,19?,23-/m1/s1
InChIKeyCHTSEYCFFAUKIZ-MTNXOHHFSA-N
XLogP1.72
TPSA221.27 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.73
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 89336060) is [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is CCCCOC1C(OS(=O)(=O)C(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is CHTSEYCFFAUKIZ-MTNXOHHFSA-N. The full InChI is InChI=1S/C25H30F3N5O12S3/c1-4-5-11-41-19-18(45-48(39,40)25(26,27)28)23(44-24(19,12-42-46(2,35)36)13-43-47(3,37)38)33-15-31-17-20(29-14-30-21(17)33)32-22(34)16-9-7-6-8-10-16/h6-10,14-15,18-19,23H,4-5,11-13H2,1-3H3,(H,29,30,32,34)/t18?,19?,23-/m1/s1.
What are the key properties of [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 745.73 g/mol, XLogP of 1.72, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89336060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).