(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C37H37F4N7O6 — CID 68961370

IUPAC(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H36FN7O4.C2HF3O2/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34;3-2(4,5)1(6)7/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40);(H,6,7)/t25-,26-,28+,30+,31+,34+;/m0./s1
InChIKeyVIYPJEDTVJDFOY-WIKJWDJCSA-N
MW751.74 g/mol
LogP3.92
Rot. Bonds9

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 68961370) has the molecular formula C37H37F4N7O6 and a molecular weight of 751.74 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID68961370
Molecular FormulaC37H37F4N7O6
Molecular Weight751.74 g/mol
Exact Mass751.27
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H36FN7O4.C2HF3O2/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34;3-2(4,5)1(6)7/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40);(H,6,7)/t25-,26-,28+,30+,31+,34+;/m0./s1
InChIKeyVIYPJEDTVJDFOY-WIKJWDJCSA-N
XLogP3.92
TPSA169.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.74
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 68961370) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H]5C[C@H]4CN5c4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is VIYPJEDTVJDFOY-WIKJWDJCSA-N. The full InChI is InChI=1S/C35H36FN7O4.C2HF3O2/c36-23-11-13-24(14-12-23)41-17-26-15-25(41)18-42(26)35-39-32(37-16-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22)29-33(40-35)43(20-38-29)34-31(46)30(45)28(19-44)47-34;3-2(4,5)1(6)7/h1-14,20,25-28,30-31,34,44-46H,15-19H2,(H,37,39,40);(H,6,7)/t25-,26-,28+,30+,31+,34+;/m0./s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 751.74 g/mol, XLogP of 3.92, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68961370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).