methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

C19H23N4O6P — CID 11719021

About methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 11719021) has the molecular formula C19H23N4O6P and a molecular weight of 434.39 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 11719021
• Molecular Formula: C19H23N4O6P
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OCC1C/C1=C\n1ccc(N)nc1=O)Oc1ccccc1
• InChI: InChI=1S/C19H23N4O6P/c1-13(18(24)27-2)22-30(26,29-16-6-4-3-5-7-16)28-12-15-10-14(15)11-23-9-8-17(20)21-19(23)25/h3-9,11,13,15H,10,12H2,1-2H3,(H,22,26)(H2,20,21,25)/b14-11+/t13-,15?,30?/m0/s1
• InChIKey: SBMWCPDCRQKPOS-DHHIWZCVSA-N
• XLogP: 2.04
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 11719021) is methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCC1C/C1=C\n1ccc(N)nc1=O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SBMWCPDCRQKPOS-DHHIWZCVSA-N. The full InChI is InChI=1S/C19H23N4O6P/c1-13(18(24)27-2)22-30(26,29-16-6-4-3-5-7-16)28-12-15-10-14(15)11-23-9-8-17(20)21-19(23)25/h3-9,11,13,15H,10,12H2,1-2H3,(H,22,26)(H2,20,21,25)/b14-11+/t13-,15?,30?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 434.39 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11719021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).