(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide

C22H29F3N7O5P — CID 166551686

About (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide (PubChem CID 166551686) has the molecular formula C22H29F3N7O5P and a molecular weight of 559.49 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide
• PubChem CID: 166551686
• Molecular Formula: C22H29F3N7O5P
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.19
• IUPAC Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide
• SMILES: CC(C)NC(=O)[C@H](COC(F)(F)F)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
• InChI: InChI=1S/C22H29F3N7O5P/c1-14(2)30-21(33)17(10-36-22(23,24)25)31-38(34,37-16-7-5-4-6-8-16)13-35-15(3)9-32-12-29-18-19(26)27-11-28-20(18)32/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,30,33)(H,31,34)(H2,26,27,28)/t15-,17+,38?/m1/s1
• InChIKey: XSOIPSDSESMEMK-WXSFTATCSA-N
• XLogP: 3.06
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide?

The IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide (CID 166551686) is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide.

What is the SMILES notation for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide?

The canonical SMILES for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide is CC(C)NC(=O)[C@H](COC(F)(F)F)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.

What is the InChIKey of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide?

The InChIKey is XSOIPSDSESMEMK-WXSFTATCSA-N. The full InChI is InChI=1S/C22H29F3N7O5P/c1-14(2)30-21(33)17(10-36-22(23,24)25)31-38(34,37-16-7-5-4-6-8-16)13-35-15(3)9-32-12-29-18-19(26)27-11-28-20(18)32/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,30,33)(H,31,34)(H2,26,27,28)/t15-,17+,38?/m1/s1.

What are the key properties of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide?

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide has a molecular weight of 559.49 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide is sourced from PubChem (CID 166551686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).