1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C34H43F3N10O8 — CID 25028062

About 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 25028062) has the molecular formula C34H43F3N10O8 and a molecular weight of 776.77 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 25028062
• Molecular Formula: C34H43F3N10O8
• Molecular Weight: 776.77 g/mol
• Exact Mass: 776.32
• IUPAC Name: 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H42N10O6.C2HF3O2/c1-2-19-13-23(48-40-19)27-25(44)26(45)30(47-27)42-17-34-24-28(35-22(16-43)12-18-6-4-3-5-7-18)38-31(39-29(24)42)41-11-9-21(15-41)37-32(46)36-20-8-10-33-14-20;3-2(4,5)1(6)7/h3-7,13,17,20-22,25-27,30,33,43-45H,2,8-12,14-16H2,1H3,(H,35,38,39)(H2,36,37,46);(H,6,7)/t20-,21-,22+,25+,26-,27-,30-;/m1./s1
• InChIKey: NHIFSAVBJXNBJU-TZYXFGKHSA-N
• XLogP: 1.26
• TPSA: 245.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.77
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 25028062) is 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is NHIFSAVBJXNBJU-TZYXFGKHSA-N. The full InChI is InChI=1S/C32H42N10O6.C2HF3O2/c1-2-19-13-23(48-40-19)27-25(44)26(45)30(47-27)42-17-34-24-28(35-22(16-43)12-18-6-4-3-5-7-18)38-31(39-29(24)42)41-11-9-21(15-41)37-32(46)36-20-8-10-33-14-20;3-2(4,5)1(6)7/h3-7,13,17,20-22,25-27,30,33,43-45H,2,8-12,14-16H2,1H3,(H,35,38,39)(H2,36,37,46);(H,6,7)/t20-,21-,22+,25+,26-,27-,30-;/m1./s1.

What are the key properties of 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?

1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 776.77 g/mol, XLogP of 1.26, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25028062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).