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

C22H27N6O6P — CID 153397037

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

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 153397037) has the molecular formula C22H27N6O6P and a molecular weight of 502.47 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 153397037
• Molecular Formula: C22H27N6O6P
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.17
• IUPAC Name: methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(OC)nc(N)nc32)C1)Oc1ccccc1
• InChI: InChI=1S/C22H27N6O6P/c1-14(21(29)32-3)27-35(30,34-17-7-5-4-6-8-17)33-12-15-9-10-16(11-15)28-13-24-18-19(28)25-22(23)26-20(18)31-2/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,25,26)/t14-,15+,16-,35?/m0/s1
• InChIKey: JMFRNXZAUCVFJI-HSXLERTDSA-N
• XLogP: 2.89
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	2.89
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-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 153397037) is methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(OC)nc(N)nc32)C1)Oc1ccccc1.

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

The InChIKey is JMFRNXZAUCVFJI-HSXLERTDSA-N. The full InChI is InChI=1S/C22H27N6O6P/c1-14(21(29)32-3)27-35(30,34-17-7-5-4-6-8-17)33-12-15-9-10-16(11-15)28-13-24-18-19(28)25-22(23)26-20(18)31-2/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,25,26)/t14-,15+,16-,35?/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-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 502.47 g/mol, XLogP of 2.89, 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-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153397037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).