propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate

C22H28FN6O6P — CID 166551833

About propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate

propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate (PubChem CID 166551833) has the molecular formula C22H28FN6O6P and a molecular weight of 522.47 g/mol. Its IUPAC name is propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate
• PubChem CID: 166551833
• Molecular Formula: C22H28FN6O6P
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.18
• IUPAC Name: propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate
• SMILES: CC(C)OC(=O)C1(N[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccc(F)cc2)COC1
• InChI: InChI=1S/C22H28FN6O6P/c1-14(2)34-21(30)22(9-32-10-22)28-36(31,35-17-6-4-16(23)5-7-17)13-33-15(3)8-29-12-27-18-19(24)25-11-26-20(18)29/h4-7,11-12,14-15H,8-10,13H2,1-3H3,(H,28,31)(H2,24,25,26)/t15-,36+/m1/s1
• InChIKey: YAWISIKGCBYYIG-NFZBDTMGSA-N
• XLogP: 2.49
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.49
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 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate?

The IUPAC name of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate (CID 166551833) is propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate.

What is the SMILES notation for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate?

The canonical SMILES for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate is CC(C)OC(=O)C1(N[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccc(F)cc2)COC1.

What is the InChIKey of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate?

The InChIKey is YAWISIKGCBYYIG-NFZBDTMGSA-N. The full InChI is InChI=1S/C22H28FN6O6P/c1-14(2)34-21(30)22(9-32-10-22)28-36(31,35-17-6-4-16(23)5-7-17)13-33-15(3)8-29-12-27-18-19(24)25-11-26-20(18)29/h4-7,11-12,14-15H,8-10,13H2,1-3H3,(H,28,31)(H2,24,25,26)/t15-,36+/m1/s1.

What are the key properties of propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate?

propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate has a molecular weight of 522.47 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate is sourced from PubChem (CID 166551833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).