propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C24H36ClN6O8PS — CID 154999052

About propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 154999052) has the molecular formula C24H36ClN6O8PS and a molecular weight of 635.08 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 154999052
• Molecular Formula: C24H36ClN6O8PS
• Molecular Weight: 635.08 g/mol
• Exact Mass: 634.17
• IUPAC Name: propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OC1[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@]12O
• InChI: InChI=1S/C24H36ClN6O8PS/c1-12(2)37-19(32)13(3)30-40(35,36-8-9-41-21(33)22(4,5)6)39-16-15-24(16,34)23(7,25)20(38-15)31-11-29-14-17(26)27-10-28-18(14)31/h10-13,15-16,20,34H,8-9H2,1-7H3,(H,30,35)(H2,26,27,28)/t13-,15-,16?,20-,23+,24+,40?/m1/s1
• InChIKey: OPELFETUIWTBDW-YGZRBZBVSA-N
• XLogP: 2.79
• TPSA: 190.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.08
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 154999052) is propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OC1[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(Cl)[C@@]12O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is OPELFETUIWTBDW-YGZRBZBVSA-N. The full InChI is InChI=1S/C24H36ClN6O8PS/c1-12(2)37-19(32)13(3)30-40(35,36-8-9-41-21(33)22(4,5)6)39-16-15-24(16,34)23(7,25)20(38-15)31-11-29-14-17(26)27-10-28-18(14)31/h10-13,15-16,20,34H,8-9H2,1-7H3,(H,30,35)(H2,26,27,28)/t13-,15-,16?,20-,23+,24+,40?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 635.08 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 154999052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).