propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C23H35ClFN6O8PS — CID 144853837

About propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 144853837) has the molecular formula C23H35ClFN6O8PS and a molecular weight of 641.06 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 144853837
• Molecular Formula: C23H35ClFN6O8PS
• Molecular Weight: 641.06 g/mol
• Exact Mass: 640.16
• IUPAC Name: propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-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](n2cnc3c(=O)[nH]c(N)nc32)O1
• InChI: InChI=1S/C23H35ClFN6O8PS/c1-12(2)38-18(33)13(3)30-40(35,36-7-8-41-20(34)22(4,5)6)37-10-14-9-23(24,25)19(39-14)31-11-27-15-16(31)28-21(26)29-17(15)32/h11-14,19H,7-10H2,1-6H3,(H,30,35)(H3,26,28,29,32)/t13?,14-,19+,23+,40?/m0/s1
• InChIKey: MZVACPQFZMHPEK-WADRGSNPSA-N
• XLogP: 3.27
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.06
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
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 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 144853837) is propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-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](n2cnc3c(=O)[nH]c(N)nc32)O1.

What is the InChIKey of propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is MZVACPQFZMHPEK-WADRGSNPSA-N. The full InChI is InChI=1S/C23H35ClFN6O8PS/c1-12(2)38-18(33)13(3)30-40(35,36-7-8-41-20(34)22(4,5)6)37-10-14-9-23(24,25)19(39-14)31-11-27-15-16(31)28-21(26)29-17(15)32/h11-14,19H,7-10H2,1-6H3,(H,30,35)(H3,26,28,29,32)/t13?,14-,19+,23+,40?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 641.06 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 144853837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).