(2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

C24H37N2O5P — CID 12963987

About (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 12963987) has the molecular formula C24H37N2O5P and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

• Compound Name: (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
• PubChem CID: 12963987
• Molecular Formula: C24H37N2O5P
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.24
• IUPAC Name: (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
• SMILES: CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C/C(=C\c1ccccc1)P(=O)(OCC)OCC
• InChI: InChI=1S/C24H37N2O5P/c1-7-28-23-21(25-24(29-8-2)22(26-23)18(5)6)17-20(16-19-14-12-11-13-15-19)32(27,30-9-3)31-10-4/h11-16,18,21-22H,7-10,17H2,1-6H3/b20-16+/t21-,22+/m0/s1
• InChIKey: BJKUXRVLNWPDMC-PCONQCKZSA-N
• XLogP: 5.96
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The IUPAC name of (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 12963987) is (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

What is the SMILES notation for (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The canonical SMILES for (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C/C(=C\c1ccccc1)P(=O)(OCC)OCC.

What is the InChIKey of (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The InChIKey is BJKUXRVLNWPDMC-PCONQCKZSA-N. The full InChI is InChI=1S/C24H37N2O5P/c1-7-28-23-21(25-24(29-8-2)22(26-23)18(5)6)17-20(16-19-14-12-11-13-15-19)32(27,30-9-3)31-10-4/h11-16,18,21-22H,7-10,17H2,1-6H3/b20-16+/t21-,22+/m0/s1.

What are the key properties of (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

(2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 464.54 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 12963987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).