Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate

C₄₄H₆₀F₂N₁₂O₁₀P₂ — CID 158561557

About Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate

Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 158561557) has the molecular formula C₄₄H₆₀F₂N₁₂O₁₀P₂ and a molecular weight of 1016.98 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 158561557
• Molecular Formula: C₄₄H₆₀F₂N₁₂O₁₀P₂
• Molecular Weight: 1016.98 g/mol
• Exact Mass: 1016.40
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(F)cc1.CC(C)OC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(F)cc1
• InChI: InChI=1S/2C22H30FN6O5P/c2*1-14(2)33-21(30)22(4,5)28-35(31,34-17-8-6-16(23)7-9-17)13-32-15(3)10-29-12-27-18-19(24)25-11-26-20(18)29/h2*6-9,11-12,14-15H,10,13H2,1-5H3,(H,28,31)(H2,24,25,26)/t15-,35?;15-,35+/m11/s1
• InChIKey: HQYHTBYCZBFJCU-AHJPJOFQSA-N
• XLogP: 7.00
• TPSA: 286.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.98
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 158561557) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(F)cc1.CC(C)OC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(F)cc1.

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

The InChIKey is HQYHTBYCZBFJCU-AHJPJOFQSA-N. The full InChI is InChI=1S/2C22H30FN6O5P/c2*1-14(2)33-21(30)22(4,5)28-35(31,34-17-8-6-16(23)7-9-17)13-32-15(3)10-29-12-27-18-19(24)25-11-26-20(18)29/h2*6-9,11-12,14-15H,10,13H2,1-5H3,(H,28,31)(H2,24,25,26)/t15-,35?;15-,35+/m11/s1.

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

Propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 1016.98 g/mol, XLogP of 7.00, 22 rotatable bonds, 4 hydrogen bond donors, and 20 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-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 158561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158561557 — identifiers, structure, computed properties (public domain)

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