disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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

C33H30FN6Na2O9PS — CID 59204640

About disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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 59204640) has the molecular formula C33H30FN6Na2O9PS and a molecular weight of 782.65 g/mol. Its IUPAC name is disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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: 59204640
• Molecular Formula: C33H30FN6Na2O9PS
• Molecular Weight: 782.65 g/mol
• Exact Mass: 782.13
• IUPAC Name: disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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(Cc3ccc(F)c4scnc34)C[C@@H]2N1C(=O)NCc1ccc2c(c1)OCO2.[Na+].[Na+]
• InChI: InChI=1S/C33H32FN6O9PS.2Na/c1-2-11-38-17-29(41)39-25(12-20-3-7-23(8-4-20)49-50(44,45)46)32(42)37(15-22-6-9-24(34)31-30(22)36-18-51-31)16-28(39)40(38)33(43)35-14-21-5-10-26-27(13-21)48-19-47-26;;/h2-10,13,18,25,28H,1,11-12,14-17,19H2,(H,35,43)(H2,44,45,46);;/q;2*+1/p-2/t25-,28-;;/m0../s1
• InChIKey: WBBCEWRYCDSTQB-XTUPZCHSSA-L
• XLogP: -3.88
• TPSA: 179.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.65
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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 59204640) is disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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(Cc3ccc(F)c4scnc34)C[C@@H]2N1C(=O)NCc1ccc2c(c1)OCO2.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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 WBBCEWRYCDSTQB-XTUPZCHSSA-L. The full InChI is InChI=1S/C33H32FN6O9PS.2Na/c1-2-11-38-17-29(41)39-25(12-20-3-7-23(8-4-20)49-50(44,45)46)32(42)37(15-22-6-9-24(34)31-30(22)36-18-51-31)16-28(39)40(38)33(43)35-14-21-5-10-26-27(13-21)48-19-47-26;;/h2-10,13,18,25,28H,1,11-12,14-17,19H2,(H,35,43)(H2,44,45,46);;/q;2*+1/p-2/t25-,28-;;/m0../s1.

What are the key properties of disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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 782.65 g/mol, XLogP of -3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S,9aS)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-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 59204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).