N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide

C17H21F3N6O7 — CID 170318631

About N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 170318631) has the molecular formula C17H21F3N6O7 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 170318631
• Molecular Formula: C17H21F3N6O7
• Molecular Weight: 478.38 g/mol
• Exact Mass: 478.14
• IUPAC Name: N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1OCOCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O7/c1-8(28)25-13-10-14(23-5-22-13)26(6-24-10)15-12(11(29)9(4-27)33-15)32-7-31-3-2-21-16(30)17(18,19)20/h5-6,9,11-12,15,27,29H,2-4,7H2,1H3,(H,21,30)(H,22,23,25,28)/t9-,11+,12-,15-/m1/s1
• InChIKey: BZFBGNCILRQUFH-JDTTZNEISA-N
• XLogP: -0.93
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 170318631) is N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1OCOCCNC(=O)C(F)(F)F.

What is the InChIKey of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is BZFBGNCILRQUFH-JDTTZNEISA-N. The full InChI is InChI=1S/C17H21F3N6O7/c1-8(28)25-13-10-14(23-5-22-13)26(6-24-10)15-12(11(29)9(4-27)33-15)32-7-31-3-2-21-16(30)17(18,19)20/h5-6,9,11-12,15,27,29H,2-4,7H2,1H3,(H,21,30)(H,22,23,25,28)/t9-,11+,12-,15-/m1/s1.

What are the key properties of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?

N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 478.38 g/mol, XLogP of -0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170318631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).