propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

C73H91F6N18O24P3 — CID 137177698

About propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137177698) has the molecular formula C73H91F6N18O24P3 and a molecular weight of 1811.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137177698
• Molecular Formula: C73H91F6N18O24P3
• Molecular Weight: 1811.54 g/mol
• Exact Mass: 1810.56
• IUPAC Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc4ccccc4)OC(C)(C)[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@](=O)(Oc7ccccc7)OC(C)(C)[C@H]7O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)[C@@](F)(CF)C7O)nc65)[C@@](F)(CF)C4O)nc32)[C@@](F)(CF)C1O
• InChI: InChI=1S/C73H91F6N18O24P3/c1-35(2)110-59(104)36(3)92-122(107,116-41-23-17-14-18-24-41)119-69(10,11)51-48(99)72(78,30-75)63(114-51)96-33-82-45-54(96)87-66(90-57(45)102)85-40(7)112-61(106)38(5)94-124(109,118-43-27-21-16-22-28-43)121-70(12,13)52-49(100)73(79,31-76)64(115-52)97-34-83-46-55(97)88-67(91-58(46)103)84-39(6)111-60(105)37(4)93-123(108,117-42-25-19-15-20-26-42)120-68(8,9)50-47(98)71(77,29-74)62(113-50)95-32-81-44-53(95)86-65(80)89-56(44)101/h14-28,32-40,47-52,62-64,98-100H,29-31H2,1-13H3,(H,92,107)(H,93,108)(H,94,109)(H3,80,86,89,101)(H2,84,88,91,103)(H2,85,87,90,102)/t36-,37-,38-,39?,40?,47?,48?,49?,50-,51-,52-,62+,63+,64+,71+,72+,73+,122?,123-,124+/m0/s1
• InChIKey: SZARVKSMTPDHBA-HHEASIRMSA-N
• XLogP: 7.21
• TPSA: 550.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.54
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (CID 137177698) is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc4ccccc4)OC(C)(C)[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@](=O)(Oc7ccccc7)OC(C)(C)[C@H]7O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)[C@@](F)(CF)C7O)nc65)[C@@](F)(CF)C4O)nc32)[C@@](F)(CF)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SZARVKSMTPDHBA-HHEASIRMSA-N. The full InChI is InChI=1S/C73H91F6N18O24P3/c1-35(2)110-59(104)36(3)92-122(107,116-41-23-17-14-18-24-41)119-69(10,11)51-48(99)72(78,30-75)63(114-51)96-33-82-45-54(96)87-66(90-57(45)102)85-40(7)112-61(106)38(5)94-124(109,118-43-27-21-16-22-28-43)121-70(12,13)52-49(100)73(79,31-76)64(115-52)97-34-83-46-55(97)88-67(91-58(46)103)84-39(6)111-60(105)37(4)93-123(108,117-42-25-19-15-20-26-42)120-68(8,9)50-47(98)71(77,29-74)62(113-50)95-32-81-44-53(95)86-65(80)89-56(44)101/h14-28,32-40,47-52,62-64,98-100H,29-31H2,1-13H3,(H,92,107)(H,93,108)(H,94,109)(H3,80,86,89,101)(H2,84,88,91,103)(H2,85,87,90,102)/t36-,37-,38-,39?,40?,47?,48?,49?,50-,51-,52-,62+,63+,64+,71+,72+,73+,122?,123-,124+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1811.54 g/mol, XLogP of 7.21, 37 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-6-oxo-1H-purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).