methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

C21H23BrClN6O5P — CID 153397061

About methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate (PubChem CID 153397061) has the molecular formula C21H23BrClN6O5P and a molecular weight of 585.78 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 153397061
• Molecular Formula: C21H23BrClN6O5P
• Molecular Weight: 585.78 g/mol
• Exact Mass: 584.03
• IUPAC Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1)Oc1ccc(Br)cc1
• InChI: InChI=1S/C21H23BrClN6O5P/c1-12(20(30)32-2)28-35(31,34-16-7-4-14(22)5-8-16)33-10-13-3-6-15(9-13)29-11-25-17-18(23)26-21(24)27-19(17)29/h3-8,11-13,15H,9-10H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,13+,15-,35?/m0/s1
• InChIKey: QCGOUZVMGPNWTC-DPPNEWDRSA-N
• XLogP: 4.30
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate (CID 153397061) is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1)Oc1ccc(Br)cc1.

What is the InChIKey of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

The InChIKey is QCGOUZVMGPNWTC-DPPNEWDRSA-N. The full InChI is InChI=1S/C21H23BrClN6O5P/c1-12(20(30)32-2)28-35(31,34-16-7-4-14(22)5-8-16)33-10-13-3-6-15(9-13)29-11-25-17-18(23)26-21(24)27-19(17)29/h3-8,11-13,15H,9-10H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,13+,15-,35?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate has a molecular weight of 585.78 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 153397061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).