N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide

C23H37FN6O4Si — CID 140833356

About N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide (PubChem CID 140833356) has the molecular formula C23H37FN6O4Si and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
• PubChem CID: 140833356
• Molecular Formula: C23H37FN6O4Si
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3F)c2n1
• InChI: InChI=1S/C23H37FN6O4Si/c1-12(2)20(32)29-22-27-18(26-13-8-9-13)16-19(28-22)30(11-25-16)21-15(24)17(14(10-31)33-21)34-35(6,7)23(3,4)5/h11-15,17,21,31H,8-10H2,1-7H3,(H2,26,27,28,29,32)/t14-,15-,17-,21-/m1/s1
• InChIKey: KEGNLBTUKFRYSQ-BONWFUQQSA-N
• XLogP: 3.61
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide (CID 140833356) is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(NC2CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3F)c2n1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide?

The InChIKey is KEGNLBTUKFRYSQ-BONWFUQQSA-N. The full InChI is InChI=1S/C23H37FN6O4Si/c1-12(2)20(32)29-22-27-18(26-13-8-9-13)16-19(28-22)30(11-25-16)21-15(24)17(14(10-31)33-21)34-35(6,7)23(3,4)5/h11-15,17,21,31H,8-10H2,1-7H3,(H2,26,27,28,29,32)/t14-,15-,17-,21-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide has a molecular weight of 508.67 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140833356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).