ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30ClFN7O7P — CID 166015703

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015703) has the molecular formula C23H30ClFN7O7P and a molecular weight of 601.96 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015703
• Molecular Formula: C23H30ClFN7O7P
• Molecular Weight: 601.96 g/mol
• Exact Mass: 601.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@@](Cl)(CF)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H30ClFN7O7P/c1-4-36-20(34)13(2)31-40(35,39-14-8-6-5-7-9-14)37-10-15-17(33)23(24,11-25)21(38-15)32-12-28-16-18(27-3)29-22(26)30-19(16)32/h5-9,12-13,15,17,21,33H,4,10-11H2,1-3H3,(H,31,35)(H3,26,27,29,30)/t13-,15+,17+,21+,23+,40-/m0/s1
• InChIKey: GTSJPXBKCRAXDO-YIDBGPRWSA-N
• XLogP: 2.40
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.96
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015703) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@@](Cl)(CF)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GTSJPXBKCRAXDO-YIDBGPRWSA-N. The full InChI is InChI=1S/C23H30ClFN7O7P/c1-4-36-20(34)13(2)31-40(35,39-14-8-6-5-7-9-14)37-10-15-17(33)23(24,11-25)21(38-15)32-12-28-16-18(27-3)29-22(26)30-19(16)32/h5-9,12-13,15,17,21,33H,4,10-11H2,1-3H3,(H,31,35)(H3,26,27,29,30)/t13-,15+,17+,21+,23+,40-/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 601.96 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).