[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C34H38F3N7O4 — CID 69092206

About [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 69092206) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 69092206
• Molecular Formula: C34H38F3N7O4
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.29
• IUPAC Name: [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C34H38F3N7O4/c1-2-26(45)41-24-17-25(29(28(24)46)48-32(47)34(35,36)37)44-19-39-27-30(42-33(43-31(27)44)40-22-15-9-10-16-22)38-18-23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,28-29,46H,2,9-10,15-18H2,1H3,(H,41,45)(H2,38,40,42,43)/t24-,25+,28+,29-/m0/s1
• InChIKey: YPTCXCOXZJLDKP-QEJHQWKJSA-N
• XLogP: 5.10
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 69092206) is [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.

What is the InChIKey of [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is YPTCXCOXZJLDKP-QEJHQWKJSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-2-26(45)41-24-17-25(29(28(24)46)48-32(47)34(35,36)37)44-19-39-27-30(42-33(43-31(27)44)40-22-15-9-10-16-22)38-18-23(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,28-29,46H,2,9-10,15-18H2,1H3,(H,41,45)(H2,38,40,42,43)/t24-,25+,28+,29-/m0/s1.

What are the key properties of [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 665.72 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69092206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).