propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

C42H48FN6O8PSi — CID 148747546

About propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (PubChem CID 148747546) has the molecular formula C42H48FN6O8PSi and a molecular weight of 842.94 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• PubChem CID: 148747546
• Molecular Formula: C42H48FN6O8PSi
• Molecular Weight: 842.94 g/mol
• Exact Mass: 842.30
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1F)Oc1cccc2ccccc12
• InChI: InChI=1S/C42H48FN6O8PSi/c1-28(2)54-39(50)29(3)26-58(52,56-34-23-15-17-30-16-13-14-22-33(30)34)53-27-42(47-48-45)37(43)36(38(55-42)49-25-24-35(44)46-40(49)51)57-59(41(4,5)6,31-18-9-7-10-19-31)32-20-11-8-12-21-32/h7-25,28-29,36-38H,26-27H2,1-6H3,(H2,44,46,51)/t29-,36-,37+,38-,42-,58?/m1/s1
• InChIKey: OEAZDAQMVCUQAV-RRFXCRTLSA-N
• XLogP: 7.67
• TPSA: 189.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.94
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (CID 148747546) is propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1F)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The InChIKey is OEAZDAQMVCUQAV-RRFXCRTLSA-N. The full InChI is InChI=1S/C42H48FN6O8PSi/c1-28(2)54-39(50)29(3)26-58(52,56-34-23-15-17-30-16-13-14-22-33(30)34)53-27-42(47-48-45)37(43)36(38(55-42)49-25-24-35(44)46-40(49)51)57-59(41(4,5)6,31-18-9-7-10-19-31)32-20-11-8-12-21-32/h7-25,28-29,36-38H,26-27H2,1-6H3,(H2,44,46,51)/t29-,36-,37+,38-,42-,58?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate has a molecular weight of 842.94 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-3-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 148747546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).