ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate

C25H33FN7O6PS — CID 138492457

About ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate

ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate (PubChem CID 138492457) has the molecular formula C25H33FN7O6PS and a molecular weight of 609.62 g/mol. Its IUPAC name is ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate
• PubChem CID: 138492457
• Molecular Formula: C25H33FN7O6PS
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.19
• IUPAC Name: ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CSc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O
• InChI: InChI=1S/C25H33FN7O6PS/c1-6-37-21(34)14(2)31-40(36,13-41-15-10-8-7-9-11-15)39-18-17-25(18,35)24(3,26)22(38-17)33-12-28-16-19(32(4)5)29-23(27)30-20(16)33/h7-12,14,17-18,22,35H,6,13H2,1-5H3,(H,31,36)(H2,27,29,30)/t14-,17+,18?,22+,24-,25-,40?/m0/s1
• InChIKey: INVDHFIOGUGPBT-GUPLPSJFSA-N
• XLogP: 2.71
• TPSA: 166.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	2.71
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 (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate (CID 138492457) is ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CSc1ccccc1)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O.

What is the InChIKey of ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate?

The InChIKey is INVDHFIOGUGPBT-GUPLPSJFSA-N. The full InChI is InChI=1S/C25H33FN7O6PS/c1-6-37-21(34)14(2)31-40(36,13-41-15-10-8-7-9-11-15)39-18-17-25(18,35)24(3,26)22(38-17)33-12-28-16-19(32(4)5)29-23(27)30-20(16)33/h7-12,14,17-18,22,35H,6,13H2,1-5H3,(H,31,36)(H2,27,29,30)/t14-,17+,18?,22+,24-,25-,40?/m0/s1.

What are the key properties of ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate?

ethyl (2S)-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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate has a molecular weight of 609.62 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 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-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(phenylsulfanylmethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 138492457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).