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

C22H28F3N6O6P — CID 145420707

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate (PubChem CID 145420707) has the molecular formula C22H28F3N6O6P and a molecular weight of 560.47 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
• PubChem CID: 145420707
• Molecular Formula: C22H28F3N6O6P
• Molecular Weight: 560.47 g/mol
• Exact Mass: 560.18
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
• SMILES: CC(C)OC(=O)C(COC(F)(F)F)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
• InChI: InChI=1S/C22H28F3N6O6P/c1-14(2)36-21(32)17(10-35-22(23,24)25)30-38(33,37-16-7-5-4-6-8-16)13-34-15(3)9-31-12-29-18-19(26)27-11-28-20(18)31/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,30,33)(H2,26,27,28)/t15-,17?,38?/m1/s1
• InChIKey: ZDWDBJFVQAOXPE-HYCHAJNKSA-N
• XLogP: 3.49
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate (CID 145420707) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate.

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

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

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

The InChIKey is ZDWDBJFVQAOXPE-HYCHAJNKSA-N. The full InChI is InChI=1S/C22H28F3N6O6P/c1-14(2)36-21(32)17(10-35-22(23,24)25)30-38(33,37-16-7-5-4-6-8-16)13-34-15(3)9-31-12-29-18-19(26)27-11-28-20(18)31/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,30,33)(H2,26,27,28)/t15-,17?,38?/m1/s1.

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate has a molecular weight of 560.47 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate is sourced from PubChem (CID 145420707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).