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

C26H32ClF3N7O7P — CID 156841771

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

propan-2-yl (2S)-2-[[[(2R,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 156841771) has the molecular formula C26H32ClF3N7O7P and a molecular weight of 678.01 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,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: propan-2-yl (2S)-2-[[[(2R,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: 156841771
• Molecular Formula: C26H32ClF3N7O7P
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,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: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](Cl)(C(F)(F)F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H32ClF3N7O7P/c1-13(2)42-22(39)14(3)36-45(40,44-16-7-5-4-6-8-16)41-11-17-19(38)25(27,26(28,29)30)23(43-17)37-12-32-18-20(33-15-9-10-15)34-24(31)35-21(18)37/h4-8,12-15,17,19,23,38H,9-11H2,1-3H3,(H,36,40)(H3,31,33,34,35)/t14-,17+,19+,23+,25+,45-/m0/s1
• InChIKey: NSPOQCYOUMYHDT-RHVUYZBISA-N
• XLogP: 3.91
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	3.91
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 propan-2-yl (2S)-2-[[[(2R,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 propan-2-yl (2S)-2-[[[(2R,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 156841771) is propan-2-yl (2S)-2-[[[(2R,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 propan-2-yl (2S)-2-[[[(2R,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 propan-2-yl (2S)-2-[[[(2R,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 CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](Cl)(C(F)(F)F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,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 NSPOQCYOUMYHDT-RHVUYZBISA-N. The full InChI is InChI=1S/C26H32ClF3N7O7P/c1-13(2)42-22(39)14(3)36-45(40,44-16-7-5-4-6-8-16)41-11-17-19(38)25(27,26(28,29)30)23(43-17)37-12-32-18-20(33-15-9-10-15)34-24(31)35-21(18)37/h4-8,12-15,17,19,23,38H,9-11H2,1-3H3,(H,36,40)(H3,31,33,34,35)/t14-,17+,19+,23+,25+,45-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,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 678.01 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,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 156841771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).