N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C25H32FN7O6 — CID 135474791

About N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 135474791) has the molecular formula C25H32FN7O6 and a molecular weight of 545.57 g/mol. Its IUPAC name is N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 135474791
• Molecular Formula: C25H32FN7O6
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COC1(O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C25H32FN7O6/c1-31(2)13-28-24-29-21-18(22(36)30-24)27-14-33(21)23-20(19(35)17(12-34)38-23)39-25(37-3)8-10-32(11-9-25)16-7-5-4-6-15(16)26/h4-7,13-14,17,19-20,23,34-35H,8-12H2,1-3H3,(H,29,30,36)/b28-13+/t17-,19-,20-,23-/m1/s1
• InChIKey: KIAFMNRWXXALAU-FJAGQYRASA-N
• XLogP: 0.76
• TPSA: 150.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 135474791) is N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is COC1(O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)CCN(c2ccccc2F)CC1.

What is the InChIKey of N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is KIAFMNRWXXALAU-FJAGQYRASA-N. The full InChI is InChI=1S/C25H32FN7O6/c1-31(2)13-28-24-29-21-18(22(36)30-24)27-14-33(21)23-20(19(35)17(12-34)38-23)39-25(37-3)8-10-32(11-9-25)16-7-5-4-6-15(16)26/h4-7,13-14,17,19-20,23,34-35H,8-12H2,1-3H3,(H,29,30,36)/b28-13+/t17-,19-,20-,23-/m1/s1.

What are the key properties of N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 545.57 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).