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

C23H28ClN6O5P — CID 174212985

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

2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (PubChem CID 174212985) has the molecular formula C23H28ClN6O5P and a molecular weight of 534.94 g/mol. Its IUPAC name is 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
• PubChem CID: 174212985
• Molecular Formula: C23H28ClN6O5P
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
• SMILES: CC(C)N(C(C)C(=O)O)P(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1)Oc1ccccc1
• InChI: InChI=1S/C23H28ClN6O5P/c1-14(2)30(15(3)22(31)32)36(33,35-18-7-5-4-6-8-18)34-12-16-9-10-17(11-16)29-13-26-19-20(24)27-23(25)28-21(19)29/h4-10,13-17H,11-12H2,1-3H3,(H,31,32)(H2,25,27,28)/t15?,16-,17+,36?/m1/s1
• InChIKey: JZVDZZOMIULKRD-JYXXHTBLSA-N
• XLogP: 4.57
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?

The IUPAC name of 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (CID 174212985) is 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.

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

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

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

The InChIKey is JZVDZZOMIULKRD-JYXXHTBLSA-N. The full InChI is InChI=1S/C23H28ClN6O5P/c1-14(2)30(15(3)22(31)32)36(33,35-18-7-5-4-6-8-18)34-12-16-9-10-17(11-16)29-13-26-19-20(24)27-23(25)28-21(19)29/h4-10,13-17H,11-12H2,1-3H3,(H,31,32)(H2,25,27,28)/t15?,16-,17+,36?/m1/s1.

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

2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid has a molecular weight of 534.94 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 174212985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).