[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate

C33H33F3N12O3 — CID 66735737

About [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66735737) has the molecular formula C33H33F3N12O3 and a molecular weight of 702.70 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 66735737
• Molecular Formula: C33H33F3N12O3
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.28
• IUPAC Name: [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: Cc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cnc[nH]5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1
• InChI: InChI=1S/C33H33F3N12O3/c1-19-44-46-48(45-19)24-14-25(28(27(24)49)51-31(50)33(34,35)36)47-18-41-26-29(42-32(43-30(26)47)38-13-12-22-15-37-17-40-22)39-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15,17-18,23-25,27-28,49H,12-14,16H2,1H3,(H,37,40)(H2,38,39,42,43)/t24-,25+,27+,28-/m0/s1
• InChIKey: DIJFBFNMDCZURQ-VFNZBSSOSA-N
• XLogP: 3.76
• TPSA: 186.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.70
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate (CID 66735737) is [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate is Cc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cnc[nH]5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1.

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

The InChIKey is DIJFBFNMDCZURQ-VFNZBSSOSA-N. The full InChI is InChI=1S/C33H33F3N12O3/c1-19-44-46-48(45-19)24-14-25(28(27(24)49)51-31(50)33(34,35)36)47-18-41-26-29(42-32(43-30(26)47)38-13-12-22-15-37-17-40-22)39-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15,17-18,23-25,27-28,49H,12-14,16H2,1H3,(H,37,40)(H2,38,39,42,43)/t24-,25+,27+,28-/m0/s1.

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

[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 702.70 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66735737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).