ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H30ClF3N7O7P — CID 170123939

About ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170123939) has the molecular formula C25H30ClF3N7O7P and a molecular weight of 663.98 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170123939
• Molecular Formula: C25H30ClF3N7O7P
• Molecular Weight: 663.98 g/mol
• Exact Mass: 663.16
• IUPAC Name: ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](Cl)(C(F)(F)F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H30ClF3N7O7P/c1-3-40-21(38)13(2)35-44(39,43-15-7-5-4-6-8-15)41-11-16-18(37)24(26,25(27,28)29)22(42-16)36-12-31-17-19(32-14-9-10-14)33-23(30)34-20(17)36/h4-8,12-14,16,18,22,37H,3,9-11H2,1-2H3,(H,35,39)(H3,30,32,33,34)/t13-,16?,18+,22+,24+,44-/m0/s1
• InChIKey: VTXOMCOEKKIXAP-WZRJRKFGSA-N
• XLogP: 3.53
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.98
LogP ≤ 5	3.53
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-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170123939) is ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](Cl)(C(F)(F)F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is VTXOMCOEKKIXAP-WZRJRKFGSA-N. The full InChI is InChI=1S/C25H30ClF3N7O7P/c1-3-40-21(38)13(2)35-44(39,43-15-7-5-4-6-8-15)41-11-16-18(37)24(26,25(27,28)29)22(42-16)36-12-31-17-19(32-14-9-10-14)33-23(30)34-20(17)36/h4-8,12-14,16,18,22,37H,3,9-11H2,1-2H3,(H,35,39)(H3,30,32,33,34)/t13-,16?,18+,22+,24+,44-/m0/s1.

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

ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 663.98 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-chloro-3-hydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).