propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H27ClFN6O6PS — CID 134227089

About propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134227089) has the molecular formula C22H27ClFN6O6PS and a molecular weight of 588.99 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134227089
• Molecular Formula: C22H27ClFN6O6PS
• Molecular Weight: 588.99 g/mol
• Exact Mass: 588.11
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H27ClFN6O6PS/c1-11(2)35-21(32)12(3)29-37(33,36-13-7-5-4-6-8-13)34-9-14-17(31)15(24)20(38-14)30-10-26-16-18(25)27-22(23)28-19(16)30/h4-8,10-12,14-15,17,20,31H,9H2,1-3H3,(H,29,33)(H2,25,27,28)/t12?,14-,15+,17-,20-,37?/m1/s1
• InChIKey: XJXQNBWUIMPNEC-SGSJNNGASA-N
• XLogP: 3.51
• TPSA: 163.71 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	588.99
LogP ≤ 5	3.51
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-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134227089) is propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is XJXQNBWUIMPNEC-SGSJNNGASA-N. The full InChI is InChI=1S/C22H27ClFN6O6PS/c1-11(2)35-21(32)12(3)29-37(33,36-13-7-5-4-6-8-13)34-9-14-17(31)15(24)20(38-14)30-10-26-16-18(25)27-22(23)28-19(16)30/h4-8,10-12,14-15,17,20,31H,9H2,1-3H3,(H,29,33)(H2,25,27,28)/t12?,14-,15+,17-,20-,37?/m1/s1.

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

propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 588.99 g/mol, XLogP of 3.51, 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-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134227089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).