4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C41H50N4O4Si2 — CID 10580719

About 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 10580719) has the molecular formula C41H50N4O4Si2 and a molecular weight of 719.05 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 10580719
• Molecular Formula: C41H50N4O4Si2
• Molecular Weight: 719.05 g/mol
• Exact Mass: 718.34
• IUPAC Name: 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1NO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H50N4O4Si2/c1-40(2,3)50(31-19-11-7-12-20-31,32-21-13-8-14-22-32)47-30-36-35(29-38(48-36)45-28-27-37(42)43-39(45)46)44-49-51(41(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-28,35-36,38,44H,29-30H2,1-6H3,(H2,42,43,46)/t35-,36+,38+/m0/s1
• InChIKey: REWDPDBIWHJKBF-QOZRZDGHSA-N
• XLogP: 5.14
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 10580719) is 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1NO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is REWDPDBIWHJKBF-QOZRZDGHSA-N. The full InChI is InChI=1S/C41H50N4O4Si2/c1-40(2,3)50(31-19-11-7-12-20-31,32-21-13-8-14-22-32)47-30-36-35(29-38(48-36)45-28-27-37(42)43-39(45)46)44-49-51(41(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-28,35-36,38,44H,29-30H2,1-6H3,(H2,42,43,46)/t35-,36+,38+/m0/s1.

What are the key properties of 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 719.05 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10580719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).