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

C23H30ClN6O6P — CID 144606398

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

propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144606398) has the molecular formula C23H30ClN6O6P and a molecular weight of 552.96 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144606398
• Molecular Formula: C23H30ClN6O6P
• Molecular Weight: 552.96 g/mol
• Exact Mass: 552.17
• IUPAC Name: propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2cnc3c(Cl)nc(N)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C23H30ClN6O6P/c1-13(2)34-22(31)15(4)29-37(32,36-16-8-6-5-7-9-16)33-11-17-10-14(3)21(35-17)30-12-26-18-19(24)27-23(25)28-20(18)30/h5-9,12-15,17,21H,10-11H2,1-4H3,(H,29,32)(H2,25,27,28)/t14-,15?,17-,21+,37?/m0/s1
• InChIKey: WSLRKXBVRLVRFD-NIKIEXNUSA-N
• XLogP: 4.12
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.96
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144606398) is propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2cnc3c(Cl)nc(N)nc32)O1)Oc1ccccc1.

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

The InChIKey is WSLRKXBVRLVRFD-NIKIEXNUSA-N. The full InChI is InChI=1S/C23H30ClN6O6P/c1-13(2)34-22(31)15(4)29-37(32,36-16-8-6-5-7-9-16)33-11-17-10-14(3)21(35-17)30-12-26-18-19(24)27-23(25)28-20(18)30/h5-9,12-15,17,21H,10-11H2,1-4H3,(H,29,32)(H2,25,27,28)/t14-,15?,17-,21+,37?/m0/s1.

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

propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.96 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144606398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).