[(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C27H37F3N10O5 — CID 66645918

About [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66645918) has the molecular formula C27H37F3N10O5 and a molecular weight of 638.65 g/mol. Its IUPAC name is [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 66645918
• Molecular Formula: C27H37F3N10O5
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.29
• IUPAC Name: [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)Cc4cnc[nH]4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
• InChI: InChI=1S/C27H37F3N10O5/c1-4-19(42)35-17-8-18(22(21(17)43)45-25(44)27(28,29)30)40-13-33-20-23(34-15(11-41)7-14-9-31-12-32-14)36-26(37-24(20)40)39-6-5-16(10-39)38(2)3/h9,12-13,15-18,21-22,41,43H,4-8,10-11H2,1-3H3,(H,31,32)(H,35,42)(H,34,36,37)/t15-,16+,17?,18+,21+,22-/m0/s1
• InChIKey: VJDOUJMMMOPVMC-JAQRIFQHSA-N
• XLogP: 0.38
• TPSA: 186.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66645918) is [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)Cc4cnc[nH]4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.

What is the InChIKey of [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is VJDOUJMMMOPVMC-JAQRIFQHSA-N. The full InChI is InChI=1S/C27H37F3N10O5/c1-4-19(42)35-17-8-18(22(21(17)43)45-25(44)27(28,29)30)40-13-33-20-23(34-15(11-41)7-14-9-31-12-32-14)36-26(37-24(20)40)39-6-5-16(10-39)38(2)3/h9,12-13,15-18,21-22,41,43H,4-8,10-11H2,1-3H3,(H,31,32)(H,35,42)(H,34,36,37)/t15-,16+,17?,18+,21+,22-/m0/s1.

What are the key properties of [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

[(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 638.65 g/mol, XLogP of 0.38, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66645918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).