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

C22H27ClFN6O7P — CID 123378459

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

propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123378459) has the molecular formula C22H27ClFN6O7P and a molecular weight of 572.92 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123378459
• Molecular Formula: C22H27ClFN6O7P
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.14
• IUPAC Name: propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OCC(F)(n2cnc3c(N)nc(Cl)nc32)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H27ClFN6O7P/c1-12(2)36-20(32)13(3)29-38(33,37-14-7-5-4-6-8-14)35-9-15-17(31)22(24,10-34-15)30-11-26-16-18(25)27-21(23)28-19(16)30/h4-8,11-13,15,17,31H,9-10H2,1-3H3,(H,29,33)(H2,25,27,28)
• InChIKey: WYFBJSSGXWLDBW-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	2.58
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-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123378459) is propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OCC(F)(n2cnc3c(N)nc(Cl)nc32)C1O)Oc1ccccc1.

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

The InChIKey is WYFBJSSGXWLDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN6O7P/c1-12(2)36-20(32)13(3)29-38(33,37-14-7-5-4-6-8-14)35-9-15-17(31)22(24,10-34-15)30-11-26-16-18(25)27-21(23)28-19(16)30/h4-8,11-13,15,17,31H,9-10H2,1-3H3,(H,29,33)(H2,25,27,28).

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

propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 572.92 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123378459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).