[(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide

C42H61F3I2N16O10 — CID 57395439

About [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide

[(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide (PubChem CID 57395439) has the molecular formula C42H61F3I2N16O10 and a molecular weight of 1260.85 g/mol. Its IUPAC name is [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide.

Molecular Properties

• Compound Name: [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide
• PubChem CID: 57395439
• Molecular Formula: C42H61F3I2N16O10
• Molecular Weight: 1260.85 g/mol
• Exact Mass: 1260.28
• IUPAC Name: [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide
• SMILES: C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]
• InChI: InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)10-8-23(41)37(61)45-13-21-6-5-7-22(12-21)14-46-38(62)24(42)9-11-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-7,12,17-20,23-26,29-32,39-40,57-60H,8-11,13-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1
• InChIKey: IAYKKCCEUBEVBV-GYKUFOSKSA-N
• XLogP: -8.77
• TPSA: 386.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.85
LogP ≤ 5	-8.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide?

The IUPAC name of [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide (CID 57395439) is [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide.

What is the SMILES notation for [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide?

The canonical SMILES for [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide is C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-].

What is the InChIKey of [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide?

The InChIKey is IAYKKCCEUBEVBV-GYKUFOSKSA-N. The full InChI is InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)10-8-23(41)37(61)45-13-21-6-5-7-22(12-21)14-46-38(62)24(42)9-11-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-7,12,17-20,23-26,29-32,39-40,57-60H,8-11,13-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1.

What are the key properties of [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide?

[(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide has a molecular weight of 1260.85 g/mol, XLogP of -8.77, 18 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-amino-4-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide is sourced from PubChem (CID 57395439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).