propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H28Cl2N3O8PS — CID 118125895

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118125895) has the molecular formula C22H28Cl2N3O8PS and a molecular weight of 596.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118125895
• Molecular Formula: C22H28Cl2N3O8PS
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.07
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)C2(Cl)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H28Cl2N3O8PS/c1-12(2)33-19(30)14(4)26-36(37,35-15-8-6-5-7-9-15)32-11-16-17(28)22(23,24)20(34-16)27-10-13(3)18(29)25-21(27)31/h5-10,12,14,16-17,20,28H,11H2,1-4H3,(H,26,37)(H,25,29,31)/t14-,16+,17+,20+,36-/m0/s1
• InChIKey: FMTUTVSANMWGJI-KJRCJTOLSA-N
• XLogP: 2.53
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118125895) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)C2(Cl)Cl)c(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is FMTUTVSANMWGJI-KJRCJTOLSA-N. The full InChI is InChI=1S/C22H28Cl2N3O8PS/c1-12(2)33-19(30)14(4)26-36(37,35-15-8-6-5-7-9-15)32-11-16-17(28)22(23,24)20(34-16)27-10-13(3)18(29)25-21(27)31/h5-10,12,14,16-17,20,28H,11H2,1-4H3,(H,26,37)(H,25,29,31)/t14-,16+,17+,20+,36-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 596.43 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118125895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).