propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C23H35ClFN6O6PS2 — CID 144853910

About propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 144853910) has the molecular formula C23H35ClFN6O6PS2 and a molecular weight of 641.13 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 144853910
• Molecular Formula: C23H35ClFN6O6PS2
• Molecular Weight: 641.13 g/mol
• Exact Mass: 640.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@](F)(Cl)[C@H](n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/C23H35ClFN6O6PS2/c1-13(2)36-19(32)14(3)30-38(39,34-7-8-40-21(33)22(4,5)6)35-10-15-9-23(24,25)20(37-15)31-12-29-16-17(26)27-11-28-18(16)31/h11-15,20H,7-10H2,1-6H3,(H,30,39)(H2,26,27,28)/t14-,15-,20+,23+,38+/m0/s1
• InChIKey: BPTOQXWUVCXUNV-LSTPBVEVSA-N
• XLogP: 4.09
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.13
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 144853910) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@](F)(Cl)[C@H](n2cnc3c(N)ncnc32)O1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is BPTOQXWUVCXUNV-LSTPBVEVSA-N. The full InChI is InChI=1S/C23H35ClFN6O6PS2/c1-13(2)36-19(32)14(3)30-38(39,34-7-8-40-21(33)22(4,5)6)35-10-15-9-23(24,25)20(37-15)31-12-29-16-17(26)27-11-28-18(16)31/h11-15,20H,7-10H2,1-6H3,(H,30,39)(H2,26,27,28)/t14-,15-,20+,23+,38+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 641.13 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 144853910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).