[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C28H32F3N5O9S — CID 57286068

IUPAC[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C28H32F3N5O9S/c29-28(30,31)46(38,39)45-23-22(44-20-11-5-7-13-41-20)18(14-42-19-10-4-6-12-40-19)43-27(23)36-16-34-21-24(32-15-33-25(21)36)35-26(37)17-8-2-1-3-9-17/h1-3,8-9,15-16,18-20,22-23,27H,4-7,10-14H2,(H,32,33,35,37)/t18-,19?,20?,22-,23+,27-/m1/s1
InChIKeyGIBMUVLSLMKPQO-QKHNVQEPSA-N
MW671.65 g/mol
LogP3.67
Rot. Bonds10

About [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 57286068) has the molecular formula C28H32F3N5O9S and a molecular weight of 671.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID57286068
Molecular FormulaC28H32F3N5O9S
Molecular Weight671.65 g/mol
Exact Mass671.19
IUPAC Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C28H32F3N5O9S/c29-28(30,31)46(38,39)45-23-22(44-20-11-5-7-13-41-20)18(14-42-19-10-4-6-12-40-19)43-27(23)36-16-34-21-24(32-15-33-25(21)36)35-26(37)17-8-2-1-3-9-17/h1-3,8-9,15-16,18-20,22-23,27H,4-7,10-14H2,(H,32,33,35,37)/t18-,19?,20?,22-,23+,27-/m1/s1
InChIKeyGIBMUVLSLMKPQO-QKHNVQEPSA-N
XLogP3.67
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 57286068) is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is GIBMUVLSLMKPQO-QKHNVQEPSA-N. The full InChI is InChI=1S/C28H32F3N5O9S/c29-28(30,31)46(38,39)45-23-22(44-20-11-5-7-13-41-20)18(14-42-19-10-4-6-12-40-19)43-27(23)36-16-34-21-24(32-15-33-25(21)36)35-26(37)17-8-2-1-3-9-17/h1-3,8-9,15-16,18-20,22-23,27H,4-7,10-14H2,(H,32,33,35,37)/t18-,19?,20?,22-,23+,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 671.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57286068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).