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

C69H90F3N18O24P3 — CID 158257272

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158257272) has the molecular formula C69H90F3N18O24P3 and a molecular weight of 1705.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158257272
• Molecular Formula: C69H90F3N18O24P3
• Molecular Weight: 1705.50 g/mol
• Exact Mass: 1704.55
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1
• InChI: InChI=1S/3C23H30FN6O8P/c3*1-12(2)36-22(33)13(3)29-39(34,38-14-7-5-4-6-8-14)35-10-16-15(9-24)18(31)21(37-16)30-11-26-17-19(30)27-23(25)28-20(17)32/h3*4-8,11-13,15-16,18,21,31H,9-10H2,1-3H3,(H,29,34)(H3,25,27,28,32)/t13-,15+,16+,18+,21+,39?;13-,15+,16+,18+,21+,39+;13-,15+,16+,18+,21+,39-/m000/s1
• InChIKey: GHLAGEBNMAWFPE-PSDXZNKQSA-N
• XLogP: 5.04
• TPSA: 578.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.50
LogP ≤ 5	5.04
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158257272) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1.

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

The InChIKey is GHLAGEBNMAWFPE-PSDXZNKQSA-N. The full InChI is InChI=1S/3C23H30FN6O8P/c3*1-12(2)36-22(33)13(3)29-39(34,38-14-7-5-4-6-8-14)35-10-16-15(9-24)18(31)21(37-16)30-11-26-17-19(30)27-23(25)28-20(17)32/h3*4-8,11-13,15-16,18,21,31H,9-10H2,1-3H3,(H,29,34)(H3,25,27,28,32)/t13-,15+,16+,18+,21+,39?;13-,15+,16+,18+,21+,39+;13-,15+,16+,18+,21+,39-/m000/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1705.50 g/mol, XLogP of 5.04, 33 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-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158257272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).