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

C23H35ClN3O10PS — CID 154999108

About propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 154999108) has the molecular formula C23H35ClN3O10PS and a molecular weight of 612.04 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 154999108
• Molecular Formula: C23H35ClN3O10PS
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.15
• IUPAC Name: propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@]12O
• InChI: InChI=1S/C23H35ClN3O10PS/c1-12(2)35-17(29)13(3)26-38(33,34-10-11-39-19(30)21(4,5)6)37-16-15-23(16,32)22(7,24)18(36-15)27-9-8-14(28)25-20(27)31/h8-9,12-13,15-16,18,32H,10-11H2,1-7H3,(H,26,33)(H,25,28,31)/t13-,15-,16?,18-,22+,23+,38+/m1/s1
• InChIKey: YDIWGFUTGNTGIU-BGWNGOEVSA-N
• XLogP: 1.92
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 154999108) is propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@]12O.

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

The InChIKey is YDIWGFUTGNTGIU-BGWNGOEVSA-N. The full InChI is InChI=1S/C23H35ClN3O10PS/c1-12(2)35-17(29)13(3)26-38(33,34-10-11-39-19(30)21(4,5)6)37-16-15-23(16,32)22(7,24)18(36-15)27-9-8-14(28)25-20(27)31/h8-9,12-13,15-16,18,32H,10-11H2,1-7H3,(H,26,33)(H,25,28,31)/t13-,15-,16?,18-,22+,23+,38+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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 612.04 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-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 154999108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).