4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one

C27H32FN3O4Si — CID 18345846

About 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 18345846) has the molecular formula C27H32FN3O4Si and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one
• PubChem CID: 18345846
• Molecular Formula: C27H32FN3O4Si
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.21
• IUPAC Name: 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one
• SMILES: CC(=O)C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@@H](F)[C@H](n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C27H32FN3O4Si/c1-18(32)24(22-17-21(28)25(34-22)31-16-15-23(29)30-26(31)33)35-36(27(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,21-22,24-25H,17H2,1-4H3,(H2,29,30,33)/t21-,22+,24?,25-/m1/s1
• InChIKey: WBNDBDNXDSJICZ-JMZHNTCJSA-N
• XLogP: 2.99
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one (CID 18345846) is 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one is CC(=O)C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@@H](F)[C@H](n2ccc(N)nc2=O)O1.

What is the InChIKey of 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one?

The InChIKey is WBNDBDNXDSJICZ-JMZHNTCJSA-N. The full InChI is InChI=1S/C27H32FN3O4Si/c1-18(32)24(22-17-21(28)25(34-22)31-16-15-23(29)30-26(31)33)35-36(27(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,21-22,24-25H,17H2,1-4H3,(H2,29,30,33)/t21-,22+,24?,25-/m1/s1.

What are the key properties of 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 509.65 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxy-2-oxopropyl]-3-fluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 18345846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).