(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

C37H39N7O5 — CID 70141725

About (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (PubChem CID 70141725) has the molecular formula C37H39N7O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70141725
• Molecular Formula: C37H39N7O5
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.30
• IUPAC Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C37H39N7O5/c1-2-26-19-29(49-43-26)33-31(46)32(47)36(48-33)44-22-39-30-34(38-20-28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)41-37(42-35(30)44)40-27(21-45)18-23-12-6-3-7-13-23/h3-17,19,22,27-28,31-33,36,45-47H,2,18,20-21H2,1H3,(H2,38,40,41,42)/t27?,31-,32+,33+,36+/m0/s1
• InChIKey: PDXQIANKYLZHCZ-UWPDYLKSSA-N
• XLogP: 4.63
• TPSA: 163.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (CID 70141725) is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)on1.

What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The InChIKey is PDXQIANKYLZHCZ-UWPDYLKSSA-N. The full InChI is InChI=1S/C37H39N7O5/c1-2-26-19-29(49-43-26)33-31(46)32(47)36(48-33)44-22-39-30-34(38-20-28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)41-37(42-35(30)44)40-27(21-45)18-23-12-6-3-7-13-23/h3-17,19,22,27-28,31-33,36,45-47H,2,18,20-21H2,1H3,(H2,38,40,41,42)/t27?,31-,32+,33+,36+/m0/s1.

What are the key properties of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol has a molecular weight of 661.76 g/mol, XLogP of 4.63, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70141725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).