N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C32H48FN7O6Si — CID 136884066

About N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 136884066) has the molecular formula C32H48FN7O6Si and a molecular weight of 673.86 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 136884066
• Molecular Formula: C32H48FN7O6Si
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.34
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COC1(O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C32H48FN7O6Si/c1-19(2)27(41)37-30-36-26-23(28(42)38-30)35-18-40(26)29-25(24(22(17-34)44-29)46-47(7,8)31(3,4)5)45-32(43-6)13-15-39(16-14-32)21-12-10-9-11-20(21)33/h9-12,18-19,22,24-25,29H,13-17,34H2,1-8H3,(H2,36,37,38,41,42)/t22-,24-,25-,29-/m1/s1
• InChIKey: KJJPLMVFDFUKJB-UQCYUJMQSA-N
• XLogP: 4.13
• TPSA: 158.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 136884066) is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COC1(O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN)O[C@H]2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CCN(c2ccccc2F)CC1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is KJJPLMVFDFUKJB-UQCYUJMQSA-N. The full InChI is InChI=1S/C32H48FN7O6Si/c1-19(2)27(41)37-30-36-26-23(28(42)38-30)35-18-40(26)29-25(24(22(17-34)44-29)46-47(7,8)31(3,4)5)45-32(43-6)13-15-39(16-14-32)21-12-10-9-11-20(21)33/h9-12,18-19,22,24-25,29H,13-17,34H2,1-8H3,(H2,36,37,38,41,42)/t22-,24-,25-,29-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 673.86 g/mol, XLogP of 4.13, 10 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)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136884066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).