[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid

C23H28N7O7P — CID 140508042

About [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid

[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid (PubChem CID 140508042) has the molecular formula C23H28N7O7P and a molecular weight of 545.49 g/mol. Its IUPAC name is [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid.

Molecular Properties

• Compound Name: [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid
• PubChem CID: 140508042
• Molecular Formula: C23H28N7O7P
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.18
• IUPAC Name: [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid
• SMILES: COC(=O)[C@@](C)(NOCc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1
• InChI: InChI=1S/C23H28N7O7P/c1-23(22(32)35-2,29-36-11-15-6-4-3-5-7-15)21(31)28-38(33,34)37-12-16-8-9-17(10-16)30-14-27-18-19(24)25-13-26-20(18)30/h3-9,13-14,16-17,29H,10-12H2,1-2H3,(H2,24,25,26)(H2,28,31,33,34)/t16-,17+,23-/m0/s1
• InChIKey: VMXGVTBUWRFCMP-MFEFFIJZSA-N
• XLogP: 1.41
• TPSA: 192.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid?

The IUPAC name of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid (CID 140508042) is [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid.

What is the SMILES notation for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid?

The canonical SMILES for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid is COC(=O)[C@@](C)(NOCc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1.

What is the InChIKey of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid?

The InChIKey is VMXGVTBUWRFCMP-MFEFFIJZSA-N. The full InChI is InChI=1S/C23H28N7O7P/c1-23(22(32)35-2,29-36-11-15-6-4-3-5-7-15)21(31)28-38(33,34)37-12-16-8-9-17(10-16)30-14-27-18-19(24)25-13-26-20(18)30/h3-9,13-14,16-17,29H,10-12H2,1-2H3,(H2,24,25,26)(H2,28,31,33,34)/t16-,17+,23-/m0/s1.

What are the key properties of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid?

[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid has a molecular weight of 545.49 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid is sourced from PubChem (CID 140508042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).