ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C23H28ClFN7O7P — CID 137482358

About ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137482358) has the molecular formula C23H28ClFN7O7P and a molecular weight of 599.94 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137482358
• Molecular Formula: C23H28ClFN7O7P
• Molecular Weight: 599.94 g/mol
• Exact Mass: 599.15
• IUPAC Name: ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NP(=O)(Oc1ccccc1)OC1[C@@]2(CCl)O[C@@H](n3cnc4c(NC)nc(N)nc43)[C@H](F)[C@@]12O
• InChI: InChI=1S/C23H28ClFN7O7P/c1-4-36-19(33)12(2)31-40(35,38-13-8-6-5-7-9-13)39-20-22(10-24)23(20,34)15(25)18(37-22)32-11-28-14-16(27-3)29-21(26)30-17(14)32/h5-9,11-12,15,18,20,34H,4,10H2,1-3H3,(H,31,35)(H3,26,27,29,30)/t12-,15+,18-,20?,22-,23-,40?/m1/s1
• InChIKey: WLOZVLVTAMHNAB-PIBNSFSASA-N
• XLogP: 2.15
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.94
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 137482358) is ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=O)(Oc1ccccc1)OC1[C@@]2(CCl)O[C@@H](n3cnc4c(NC)nc(N)nc43)[C@H](F)[C@@]12O.

What is the InChIKey of ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WLOZVLVTAMHNAB-PIBNSFSASA-N. The full InChI is InChI=1S/C23H28ClFN7O7P/c1-4-36-19(33)12(2)31-40(35,38-13-8-6-5-7-9-13)39-20-22(10-24)23(20,34)15(25)18(37-22)32-11-28-14-16(27-3)29-21(26)30-17(14)32/h5-9,11-12,15,18,20,34H,4,10H2,1-3H3,(H,31,35)(H3,26,27,29,30)/t12-,15+,18-,20?,22-,23-,40?/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 599.94 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137482358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).