N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide

C47H51F9N8O8 — CID 15403875

About N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide

N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide (PubChem CID 15403875) has the molecular formula C47H51F9N8O8 and a molecular weight of 1026.95 g/mol. Its IUPAC name is N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 15403875
• Molecular Formula: C47H51F9N8O8
• Molecular Weight: 1026.95 g/mol
• Exact Mass: 1026.37
• IUPAC Name: N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H51F9N8O8/c1-69-33-16-12-31(13-17-33)44(30-10-4-3-5-11-30,32-14-18-34(70-2)19-15-32)71-27-36-35(65)26-37(72-36)64-29-61-38-39(59-28-60-40(38)64)57-20-8-24-62(42(67)46(51,52)53)22-6-7-23-63(43(68)47(54,55)56)25-9-21-58-41(66)45(48,49)50/h3-5,10-19,28-29,35-37,65H,6-9,20-27H2,1-2H3,(H,58,66)(H,57,59,60)/t35-,36+,37+/m0/s1
• InChIKey: HNQJMSSWCGGMDV-HKIDPNTFSA-N
• XLogP: 6.93
• TPSA: 182.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.95
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide (CID 15403875) is N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is HNQJMSSWCGGMDV-HKIDPNTFSA-N. The full InChI is InChI=1S/C47H51F9N8O8/c1-69-33-16-12-31(13-17-33)44(30-10-4-3-5-11-30,32-14-18-34(70-2)19-15-32)71-27-36-35(65)26-37(72-36)64-29-61-38-39(59-28-60-40(38)64)57-20-8-24-62(42(67)46(51,52)53)22-6-7-23-63(43(68)47(54,55)56)25-9-21-58-41(66)45(48,49)50/h3-5,10-19,28-29,35-37,65H,6-9,20-27H2,1-2H3,(H,58,66)(H,57,59,60)/t35-,36+,37+/m0/s1.

What are the key properties of N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide?

N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 1026.95 g/mol, XLogP of 6.93, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15403875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).