sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate

C35H38N6NaO8P — CID 140570235

About sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate

sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate (PubChem CID 140570235) has the molecular formula C35H38N6NaO8P and a molecular weight of 724.69 g/mol. Its IUPAC name is sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate
• PubChem CID: 140570235
• Molecular Formula: C35H38N6NaO8P
• Molecular Weight: 724.69 g/mol
• Exact Mass: 724.24
• IUPAC Name: sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])O)cc3)C(=O)N(Cc3cccc(N4CCCC4=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+]
• InChI: InChI=1S/C35H39N6O8P.Na/c1-2-17-38-24-33(43)40-30(20-25-13-15-29(16-14-25)49-50(46,47)48)34(44)37(22-27-10-6-11-28(19-27)39-18-7-12-32(39)42)23-31(40)41(38)35(45)36-21-26-8-4-3-5-9-26;/h2-6,8-11,13-16,19,30-31H,1,7,12,17-18,20-24H2,(H,36,45)(H2,46,47,48);/q;+1/p-1/t30-,31-;/m0./s1
• InChIKey: ZCNQTUVOVZKUTC-PNXDLZEOSA-M
• XLogP: -0.61
• TPSA: 166.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate?

The IUPAC name of sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate (CID 140570235) is sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate.

What is the SMILES notation for sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate?

The canonical SMILES for sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])O)cc3)C(=O)N(Cc3cccc(N4CCCC4=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].

What is the InChIKey of sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate?

The InChIKey is ZCNQTUVOVZKUTC-PNXDLZEOSA-M. The full InChI is InChI=1S/C35H39N6O8P.Na/c1-2-17-38-24-33(43)40-30(20-25-13-15-29(16-14-25)49-50(46,47)48)34(44)37(22-27-10-6-11-28(19-27)39-18-7-12-32(39)42)23-31(40)41(38)35(45)36-21-26-8-4-3-5-9-26;/h2-6,8-11,13-16,19,30-31H,1,7,12,17-18,20-24H2,(H,36,45)(H2,46,47,48);/q;+1/p-1/t30-,31-;/m0./s1.

What are the key properties of sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate?

sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate has a molecular weight of 724.69 g/mol, XLogP of -0.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 140570235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).