methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate

C23H31N6O8P — CID 22898370

About methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate

methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate (PubChem CID 22898370) has the molecular formula C23H31N6O8P and a molecular weight of 550.51 g/mol. Its IUPAC name is methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 22898370
• Molecular Formula: C23H31N6O8P
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.19
• IUPAC Name: methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NP(=O)(C=O)OCC1OC(N2C(=O)NC(=O)C(C)(C)C2C)CC1N=[N+]=[N-]
• InChI: InChI=1S/C23H31N6O8P/c1-14-23(2,3)21(32)25-22(33)29(14)19-11-16(26-28-24)18(37-19)12-36-38(34,13-30)27-17(20(31)35-4)10-15-8-6-5-7-9-15/h5-9,13-14,16-19H,10-12H2,1-4H3,(H,27,34)(H,25,32,33)
• InChIKey: HASHOTQYOSZZGO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 189.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate (CID 22898370) is methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NP(=O)(C=O)OCC1OC(N2C(=O)NC(=O)C(C)(C)C2C)CC1N=[N+]=[N-].

What is the InChIKey of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is HASHOTQYOSZZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N6O8P/c1-14-23(2,3)21(32)25-22(33)29(14)19-11-16(26-28-24)18(37-19)12-36-38(34,13-30)27-17(20(31)35-4)10-15-8-6-5-7-9-15/h5-9,13-14,16-19H,10-12H2,1-4H3,(H,27,34)(H,25,32,33).

What are the key properties of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate?

methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 550.51 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22898370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).