methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate

C22H26BrN6O6P — CID 156688319

About methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate (PubChem CID 156688319) has the molecular formula C22H26BrN6O6P and a molecular weight of 581.36 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 156688319
• Molecular Formula: C22H26BrN6O6P
• Molecular Weight: 581.36 g/mol
• Exact Mass: 580.08
• IUPAC Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(OC)nc(N)nc32)C1)Oc1cccc(Br)c1
• InChI: InChI=1S/C22H26BrN6O6P/c1-13(21(30)33-3)28-36(31,35-17-6-4-5-15(23)10-17)34-11-14-7-8-16(9-14)29-12-25-18-19(29)26-22(24)27-20(18)32-2/h4-8,10,12-14,16H,9,11H2,1-3H3,(H,28,31)(H2,24,26,27)/t13-,14+,16-,36?/m0/s1
• InChIKey: DQJIQWBJSBWWNF-ZOXCSCDKSA-N
• XLogP: 3.65
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.36
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate (CID 156688319) is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(OC)nc(N)nc32)C1)Oc1cccc(Br)c1.

What is the InChIKey of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate?

The InChIKey is DQJIQWBJSBWWNF-ZOXCSCDKSA-N. The full InChI is InChI=1S/C22H26BrN6O6P/c1-13(21(30)33-3)28-36(31,35-17-6-4-5-15(23)10-17)34-11-14-7-8-16(9-14)29-12-25-18-19(29)26-22(24)27-20(18)32-2/h4-8,10,12-14,16H,9,11H2,1-3H3,(H,28,31)(H2,24,26,27)/t13-,14+,16-,36?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate has a molecular weight of 581.36 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).