methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H24N7O5P — CID 101037277

About methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 101037277) has the molecular formula C20H24N7O5P and a molecular weight of 473.43 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 101037277
• Molecular Formula: C20H24N7O5P
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.16
• IUPAC Name: methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OCC1C/C1=C\n1cnc2c(N)nc(N)nc21)Oc1ccccc1
• InChI: InChI=1S/C20H24N7O5P/c1-12(19(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-13(14)9-27-11-23-16-17(21)24-20(22)25-18(16)27/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,26,29)(H4,21,22,24,25)/b13-9+/t12-,14?,33?/m0/s1
• InChIKey: XHUFBJWIETZGNX-QMEVMIDHSA-N
• XLogP: 2.21
• TPSA: 169.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 101037277) is methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCC1C/C1=C\n1cnc2c(N)nc(N)nc21)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XHUFBJWIETZGNX-QMEVMIDHSA-N. The full InChI is InChI=1S/C20H24N7O5P/c1-12(19(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-13(14)9-27-11-23-16-17(21)24-20(22)25-18(16)27/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,26,29)(H4,21,22,24,25)/b13-9+/t12-,14?,33?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 473.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 101037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).