(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C25H45N4O9PS — CID 170123031

About (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170123031) has the molecular formula C25H45N4O9PS and a molecular weight of 608.70 g/mol. Its IUPAC name is (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

• Compound Name: (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
• PubChem CID: 170123031
• Molecular Formula: C25H45N4O9PS
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26
• IUPAC Name: (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
• SMILES: CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CCS(C)(=O)=O)OCC
• InChI: InChI=1S/C25H45N4O9PS/c1-7-36-39(33,37-8-2)17-23(30)29-22-16-27(19-9-12-26(5)13-10-19)24(31)20(11-14-40(6,34)35)28(22)25(32)21(38-29)15-18(3)4/h18-22H,7-17H2,1-6H3/t20-,21+,22-/m0/s1
• InChIKey: TXFSEOVSEQUGSL-BDTNDASRSA-N
• XLogP: 1.34
• TPSA: 143.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?

The IUPAC name of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170123031) is (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

What is the SMILES notation for (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?

The canonical SMILES for (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CCS(C)(=O)=O)OCC.

What is the InChIKey of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?

The InChIKey is TXFSEOVSEQUGSL-BDTNDASRSA-N. The full InChI is InChI=1S/C25H45N4O9PS/c1-7-36-39(33,37-8-2)17-23(30)29-22-16-27(19-9-12-26(5)13-10-19)24(31)20(11-14-40(6,34)35)28(22)25(32)21(38-29)15-18(3)4/h18-22H,7-17H2,1-6H3/t20-,21+,22-/m0/s1.

What are the key properties of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?

(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 608.70 g/mol, XLogP of 1.34, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170123031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).