2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C20H20Cl2N5O5P — CID 174189345

About 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 174189345) has the molecular formula C20H20Cl2N5O5P and a molecular weight of 512.29 g/mol. Its IUPAC name is 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 174189345
• Molecular Formula: C20H20Cl2N5O5P
• Molecular Weight: 512.29 g/mol
• Exact Mass: 511.06
• IUPAC Name: 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(Cl)nc32)C1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20Cl2N5O5P/c1-12(19(28)29)26-33(30,32-15-5-3-2-4-6-15)31-10-13-7-8-14(9-13)27-11-23-16-17(21)24-20(22)25-18(16)27/h2-8,11-14H,9-10H2,1H3,(H,26,30)(H,28,29)/t12?,13-,14+,33?/m1/s1
• InChIKey: SBTLRQOUHGDZJV-OJYGYGHOSA-N
• XLogP: 4.52
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.29
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 174189345) is 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(Cl)nc32)C1)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is SBTLRQOUHGDZJV-OJYGYGHOSA-N. The full InChI is InChI=1S/C20H20Cl2N5O5P/c1-12(19(28)29)26-33(30,32-15-5-3-2-4-6-15)31-10-13-7-8-14(9-13)27-11-23-16-17(21)24-20(22)25-18(16)27/h2-8,11-14H,9-10H2,1H3,(H,26,30)(H,28,29)/t12?,13-,14+,33?/m1/s1.

What are the key properties of 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 512.29 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 174189345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).