propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N3O9PS — CID 144807286

About propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144807286) has the molecular formula C23H30N3O9PS and a molecular weight of 555.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144807286
• Molecular Formula: C23H30N3O9PS
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OCC12O[C@@H](n3ccc(=O)[nH]c3=S)C(C)(O)C1C2O)Oc1ccccc1
• InChI: InChI=1S/C23H30N3O9PS/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-23-17(18(23)28)22(4,30)20(34-23)26-11-10-16(27)24-21(26)37/h5-11,13-14,17-18,20,28,30H,12H2,1-4H3,(H,25,31)(H,24,27,37)/t14-,17?,18?,20+,22?,23?,36+/m0/s1
• InChIKey: YNGYTCNWKYOBBR-AOVHIGTFSA-N
• XLogP: 2.05
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	2.05
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-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144807286) is propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OCC12O[C@@H](n3ccc(=O)[nH]c3=S)C(C)(O)C1C2O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YNGYTCNWKYOBBR-AOVHIGTFSA-N. The full InChI is InChI=1S/C23H30N3O9PS/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-23-17(18(23)28)22(4,30)20(34-23)26-11-10-16(27)24-21(26)37/h5-11,13-14,17-18,20,28,30H,12H2,1-4H3,(H,25,31)(H,24,27,37)/t14-,17?,18?,20+,22?,23?,36+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.55 g/mol, XLogP of 2.05, 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-[[[(3R,6R)-4,6-dihydroxy-4-methyl-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144807286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).