propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30N3O9PS — CID 121428047

About propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 121428047) has the molecular formula C22H30N3O9PS and a molecular weight of 543.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 121428047
• Molecular Formula: C22H30N3O9PS
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=S)[nH]c1=O
• InChI: InChI=1S/C22H30N3O9PS/c1-12(2)32-21(29)14(4)24-35(30,34-15-8-6-5-7-9-15)31-11-16-17(26)18(27)20(33-16)25-10-13(3)19(28)23-22(25)36/h5-10,12,14,16-18,20,26-27H,11H2,1-4H3,(H,24,30)(H,23,28,36)/t14-,16-,17?,18+,20-,35?/m0/s1
• InChIKey: CXWFOAZCYXJPHL-BQIJHYSMSA-N
• XLogP: 1.97
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 121428047) is propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=S)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CXWFOAZCYXJPHL-BQIJHYSMSA-N. The full InChI is InChI=1S/C22H30N3O9PS/c1-12(2)32-21(29)14(4)24-35(30,34-15-8-6-5-7-9-15)31-11-16-17(26)18(27)20(33-16)25-10-13(3)19(28)23-22(25)36/h5-10,12,14,16-18,20,26-27H,11H2,1-4H3,(H,24,30)(H,23,28,36)/t14-,16-,17?,18+,20-,35?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 543.54 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 121428047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).