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

C24H31FN7O6PS — CID 138492519

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

ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 138492519) has the molecular formula C24H31FN7O6PS and a molecular weight of 595.59 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 138492519
• Molecular Formula: C24H31FN7O6PS
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.18
• IUPAC Name: ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O
• InChI: InChI=1S/C24H31FN7O6PS/c1-6-35-20(33)13(2)30-39(40,37-14-10-8-7-9-11-14)38-17-16-24(17,34)23(3,25)21(36-16)32-12-27-15-18(31(4)5)28-22(26)29-19(15)32/h7-13,16-17,21,34H,6H2,1-5H3,(H,30,40)(H2,26,28,29)/t13-,16-,17?,21-,23+,24+,39?/m1/s1
• InChIKey: WVBZJEICLCYOEY-MKVRCMGISA-N
• XLogP: 2.07
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphinothioyl]amino]propanoate (CID 138492519) is ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O.

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

The InChIKey is WVBZJEICLCYOEY-MKVRCMGISA-N. The full InChI is InChI=1S/C24H31FN7O6PS/c1-6-35-20(33)13(2)30-39(40,37-14-10-8-7-9-11-14)38-17-16-24(17,34)23(3,25)21(36-16)32-12-27-15-18(31(4)5)28-22(26)29-19(15)32/h7-13,16-17,21,34H,6H2,1-5H3,(H,30,40)(H2,26,28,29)/t13-,16-,17?,21-,23+,24+,39?/m1/s1.

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

ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 595.59 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)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 138492519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).