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

C39H43N6Na2O8P — CID 59541463

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

disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate (PubChem CID 59541463) has the molecular formula C39H43N6Na2O8P and a molecular weight of 800.76 g/mol. Its IUPAC name is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
• PubChem CID: 59541463
• Molecular Formula: C39H43N6Na2O8P
• Molecular Weight: 800.76 g/mol
• Exact Mass: 800.27
• IUPAC Name: disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(=O)CCCC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C39H45N6O8P.2Na/c1-4-6-15-34(46)32-24-41(3)37-29(13-10-14-31(32)37)23-42-25-35-44(33(38(42)48)21-27-16-18-30(19-17-27)53-54(50,51)52)36(47)26-43(20-5-2)45(35)39(49)40-22-28-11-8-7-9-12-28;;/h5,7-14,16-19,24,33,35H,2,4,6,15,20-23,25-26H2,1,3H3,(H,40,49)(H2,50,51,52);;/q;2*+1/p-2/t33-,35-;;/m0../s1
• InChIKey: CBLLQAVDCIFHPW-VVMXLFBUSA-L
• XLogP: -2.50
• TPSA: 170.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate (CID 59541463) is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate.

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

The canonical SMILES for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(=O)CCCC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+].

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

The InChIKey is CBLLQAVDCIFHPW-VVMXLFBUSA-L. The full InChI is InChI=1S/C39H45N6O8P.2Na/c1-4-6-15-34(46)32-24-41(3)37-29(13-10-14-31(32)37)23-42-25-35-44(33(38(42)48)21-27-16-18-30(19-17-27)53-54(50,51)52)36(47)26-43(20-5-2)45(35)39(49)40-22-28-11-8-7-9-12-28;;/h5,7-14,16-19,24,33,35H,2,4,6,15,20-23,25-26H2,1,3H3,(H,40,49)(H2,50,51,52);;/q;2*+1/p-2/t33-,35-;;/m0../s1.

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

disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate has a molecular weight of 800.76 g/mol, XLogP of -2.50, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-methyl-3-pentanoylindol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate is sourced from PubChem (CID 59541463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).