propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate

C23H30ClN2O8PS — CID 90381150

About propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate (PubChem CID 90381150) has the molecular formula C23H30ClN2O8PS and a molecular weight of 560.99 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate
• PubChem CID: 90381150
• Molecular Formula: C23H30ClN2O8PS
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.11
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(Cl)[C@@H]1O)Sc1ccccc1
• InChI: InChI=1S/C23H30ClN2O8PS/c1-14(2)33-21(30)15(3)25-35(31,36-17-8-6-5-7-9-17)32-13-18-20(29)23(4,24)22(34-18)26-11-10-16(27)12-19(26)28/h5-11,14-15,18,20,22,29H,12-13H2,1-4H3,(H,25,31)/t15?,18-,20-,22-,23-,35?/m1/s1
• InChIKey: PMVJIOPYNDNJTN-IJNWAVMNSA-N
• XLogP: 3.23
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate (CID 90381150) is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(Cl)[C@@H]1O)Sc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate?

The InChIKey is PMVJIOPYNDNJTN-IJNWAVMNSA-N. The full InChI is InChI=1S/C23H30ClN2O8PS/c1-14(2)33-21(30)15(3)25-35(31,36-17-8-6-5-7-9-17)32-13-18-20(29)23(4,24)22(34-18)26-11-10-16(27)12-19(26)28/h5-11,14-15,18,20,22,29H,12-13H2,1-4H3,(H,25,31)/t15?,18-,20-,22-,23-,35?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate has a molecular weight of 560.99 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 90381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).