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

C23H29FN7O6PS — CID 138492451

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

ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 138492451) has the molecular formula C23H29FN7O6PS and a molecular weight of 581.57 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 138492451
• Molecular Formula: C23H29FN7O6PS
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.16
• IUPAC Name: ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=S)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(NC)nc(N)nc43)[C@](C)(F)[C@@]12O
• InChI: InChI=1S/C23H29FN7O6PS/c1-5-34-19(32)12(2)30-38(39,36-13-9-7-6-8-10-13)37-16-15-23(16,33)22(3,24)20(35-15)31-11-27-14-17(26-4)28-21(25)29-18(14)31/h6-12,15-16,20,33H,5H2,1-4H3,(H,30,39)(H3,25,26,28,29)/t12-,15+,16?,20+,22-,23-,38?/m0/s1
• InChIKey: YPGIWVBCGNAJJQ-VIJZSVCTSA-N
• XLogP: 2.05
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate (CID 138492451) is ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate.

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

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

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

The InChIKey is YPGIWVBCGNAJJQ-VIJZSVCTSA-N. The full InChI is InChI=1S/C23H29FN7O6PS/c1-5-34-19(32)12(2)30-38(39,36-13-9-7-6-8-10-13)37-16-15-23(16,33)22(3,24)20(35-15)31-11-27-14-17(26-4)28-21(25)29-18(14)31/h6-12,15-16,20,33H,5H2,1-4H3,(H,30,39)(H3,25,26,28,29)/t12-,15+,16?,20+,22-,23-,38?/m0/s1.

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

ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 581.57 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 138492451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).