[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate

C38H39F3N6O6 — CID 68832846

IUPAC[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1[C@@H](O)[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H](CO)[C@H](Cc5ccccc5)C4)nc32)O[C@@H]1CO)C(F)(F)F
InChIInChI=1S/C38H39F3N6O6/c39-38(40,41)36(51)53-32-29(21-49)52-35(31(32)50)47-22-43-30-33(42-17-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25)44-37(45-34(30)47)46-18-26(27(19-46)20-48)16-23-10-4-1-5-11-23/h1-15,22,26-29,31-32,35,48-50H,16-21H2,(H,42,44,45)/t26-,27+,29-,31-,32-,35-/m1/s1
InChIKeyHKMIPAYHPCYZNS-YQULSPBESA-N
MW732.76 g/mol
LogP4.08
Rot. Bonds12

About [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68832846) has the molecular formula C38H39F3N6O6 and a molecular weight of 732.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID68832846
Molecular FormulaC38H39F3N6O6
Molecular Weight732.76 g/mol
Exact Mass732.29
IUPAC Name[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1[C@@H](O)[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H](CO)[C@H](Cc5ccccc5)C4)nc32)O[C@@H]1CO)C(F)(F)F
InChIInChI=1S/C38H39F3N6O6/c39-38(40,41)36(51)53-32-29(21-49)52-35(31(32)50)47-22-43-30-33(42-17-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25)44-37(45-34(30)47)46-18-26(27(19-46)20-48)16-23-10-4-1-5-11-23/h1-15,22,26-29,31-32,35,48-50H,16-21H2,(H,42,44,45)/t26-,27+,29-,31-,32-,35-/m1/s1
InChIKeyHKMIPAYHPCYZNS-YQULSPBESA-N
XLogP4.08
TPSA155.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate (CID 68832846) is [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate is O=C(O[C@H]1[C@@H](O)[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4C[C@@H](CO)[C@H](Cc5ccccc5)C4)nc32)O[C@@H]1CO)C(F)(F)F.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is HKMIPAYHPCYZNS-YQULSPBESA-N. The full InChI is InChI=1S/C38H39F3N6O6/c39-38(40,41)36(51)53-32-29(21-49)52-35(31(32)50)47-22-43-30-33(42-17-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25)44-37(45-34(30)47)46-18-26(27(19-46)20-48)16-23-10-4-1-5-11-23/h1-15,22,26-29,31-32,35,48-50H,16-21H2,(H,42,44,45)/t26-,27+,29-,31-,32-,35-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 732.76 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68832846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).