propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C24H31ClFN6O7PS — CID 123680178

About propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123680178) has the molecular formula C24H31ClFN6O7PS and a molecular weight of 633.04 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 123680178
• Molecular Formula: C24H31ClFN6O7PS
• Molecular Weight: 633.04 g/mol
• Exact Mass: 632.14
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(O)C1(F)Cl
• InChI: InChI=1S/C24H31ClFN6O7PS/c1-5-35-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(38-22)11-36-40(41,39-15-9-7-6-8-10-15)31-14(4)21(34)37-13(2)3/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,41)(H2,27,29,30)
• InChIKey: HLCHPVKFKXBKTA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 165.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.04
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123680178) is propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(O)C1(F)Cl.

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

The InChIKey is HLCHPVKFKXBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN6O7PS/c1-5-35-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(38-22)11-36-40(41,39-15-9-7-6-8-10-15)31-14(4)21(34)37-13(2)3/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,41)(H2,27,29,30).

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

propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 633.04 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123680178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).