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

C22H28Cl2N3O8PS — CID 144853937

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

propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 144853937) 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)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 144853937
• Molecular Formula: C22H28Cl2N3O8PS
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.07
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@H]1OC(Cn2ccc(=O)[nH]c2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H28Cl2N3O8PS/c1-13(2)33-20(30)14(3)26-36(37,35-15-7-5-4-6-8-15)32-12-16-19(29)22(23,24)17(34-16)11-27-10-9-18(28)25-21(27)31/h4-10,13-14,16-17,19,29H,11-12H2,1-3H3,(H,26,37)(H,25,28,31)/t14-,16+,17?,19+,36-/m0/s1
• InChIKey: PVNBCSREHONRTH-JBWYZAEESA-N
• XLogP: 2.09
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	2.09
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)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 144853937) is propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@H]1OC(Cn2ccc(=O)[nH]c2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is PVNBCSREHONRTH-JBWYZAEESA-N. The full InChI is InChI=1S/C22H28Cl2N3O8PS/c1-13(2)33-20(30)14(3)26-36(37,35-15-7-5-4-6-8-15)32-12-16-19(29)22(23,24)17(34-16)11-27-10-9-18(28)25-21(27)31/h4-10,13-14,16-17,19,29H,11-12H2,1-3H3,(H,26,37)(H,25,28,31)/t14-,16+,17?,19+,36-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 596.43 g/mol, XLogP of 2.09, 11 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)-4,4-dichloro-5-[(2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 144853937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).