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

C22H35ClFN4O8PS — CID 144854031

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

propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 144854031) has the molecular formula C22H35ClFN4O8PS and a molecular weight of 601.03 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 144854031
• Molecular Formula: C22H35ClFN4O8PS
• Molecular Weight: 601.03 g/mol
• Exact Mass: 600.16
• IUPAC Name: propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@](F)(Cl)[C@H](n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C22H35ClFN4O8PS/c1-13(2)35-17(29)14(3)27-37(32,33-9-10-38-19(30)21(4,5)6)34-12-15-11-22(23,24)18(36-15)28-8-7-16(25)26-20(28)31/h7-8,13-15,18H,9-12H2,1-6H3,(H,27,32)(H2,25,26,31)/t14?,15-,18+,22+,37?/m0/s1
• InChIKey: LOKFROXTJVUTGB-MDKJUENVSA-N
• XLogP: 3.39
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.03
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 144854031) is propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@](F)(Cl)[C@H](n2ccc(N)nc2=O)O1.

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

The InChIKey is LOKFROXTJVUTGB-MDKJUENVSA-N. The full InChI is InChI=1S/C22H35ClFN4O8PS/c1-13(2)35-17(29)14(3)27-37(32,33-9-10-38-19(30)21(4,5)6)34-12-15-11-22(23,24)18(36-15)28-8-7-16(25)26-20(28)31/h7-8,13-15,18H,9-12H2,1-6H3,(H,27,32)(H2,25,26,31)/t14?,15-,18+,22+,37?/m0/s1.

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

propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 601.03 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 144854031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).