propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28ClF2N6O7P — CID 123440699

About propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123440699) has the molecular formula C23H28ClF2N6O7P and a molecular weight of 604.94 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123440699
• Molecular Formula: C23H28ClF2N6O7P
• Molecular Weight: 604.94 g/mol
• Exact Mass: 604.14
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(CF)OC(n2cnc3c(Cl)nc(N)nc32)C(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H28ClF2N6O7P/c1-12(2)37-21(34)13(3)31-40(35,39-14-7-5-4-6-8-14)36-10-23(9-25)17(33)15(26)20(38-23)32-11-28-16-18(24)29-22(27)30-19(16)32/h4-8,11-13,15,17,20,33H,9-10H2,1-3H3,(H,31,35)(H2,27,29,30)
• InChIKey: XPLJNFMLHRIPSE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123440699) is propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(CF)OC(n2cnc3c(Cl)nc(N)nc32)C(F)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XPLJNFMLHRIPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N6O7P/c1-12(2)37-21(34)13(3)31-40(35,39-14-7-5-4-6-8-14)36-10-23(9-25)17(33)15(26)20(38-23)32-11-28-16-18(24)29-22(27)30-19(16)32/h4-8,11-13,15,17,20,33H,9-10H2,1-3H3,(H,31,35)(H2,27,29,30).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 604.94 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123440699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).