propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C22H35ClN3O9PS — CID 144853972

About propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 144853972) has the molecular formula C22H35ClN3O9PS and a molecular weight of 584.03 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 144853972
• Molecular Formula: C22H35ClN3O9PS
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.15
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@H](Cl)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H35ClN3O9PS/c1-13(2)34-19(28)14(3)25-36(31,32-9-10-37-20(29)22(4,5)6)33-12-15-11-16(23)18(35-15)26-8-7-17(27)24-21(26)30/h7-8,13-16,18H,9-12H2,1-6H3,(H,25,31)(H,24,27,30)/t14-,15+,16+,18-,36-/m1/s1
• InChIKey: CCFBFNHPJQRMRI-TWCQIYTASA-N
• XLogP: 2.81
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 144853972) is propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@H](Cl)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is CCFBFNHPJQRMRI-TWCQIYTASA-N. The full InChI is InChI=1S/C22H35ClN3O9PS/c1-13(2)34-19(28)14(3)25-36(31,32-9-10-37-20(29)22(4,5)6)33-12-15-11-16(23)18(35-15)26-8-7-17(27)24-21(26)30/h7-8,13-16,18H,9-12H2,1-6H3,(H,25,31)(H,24,27,30)/t14-,15+,16+,18-,36-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 584.03 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 144853972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).