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

C31H32N5Na2O7P — CID 143145941

About disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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 143145941) has the molecular formula C31H32N5Na2O7P and a molecular weight of 663.58 g/mol. Its IUPAC name is disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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: 143145941
• Molecular Formula: C31H32N5Na2O7P
• Molecular Weight: 663.58 g/mol
• Exact Mass: 663.18
• IUPAC Name: disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)N2C(CN(Cc3ccccc3)C(=O)[C@@H]2Cc2ccc(OP(=O)([O-])[O-])cc2)N1C(=O)NCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C31H34N5O7P.2Na/c1-2-17-34-22-29(37)35-27(18-23-13-15-26(16-14-23)43-44(40,41)42)30(38)33(20-25-11-7-4-8-12-25)21-28(35)36(34)31(39)32-19-24-9-5-3-6-10-24;;/h2-16,27-28H,1,17-22H2,(H,32,39)(H2,40,41,42);;/q;2*+1/p-2/t27-,28?;;/m0../s1
• InChIKey: RPVPRYQEMOVXGA-UMPSRTOWSA-L
• XLogP: -4.36
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.58
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	1
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 disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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 143145941) is disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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)N2C(CN(Cc3ccccc3)C(=O)[C@@H]2Cc2ccc(OP(=O)([O-])[O-])cc2)N1C(=O)NCc1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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 RPVPRYQEMOVXGA-UMPSRTOWSA-L. The full InChI is InChI=1S/C31H34N5O7P.2Na/c1-2-17-34-22-29(37)35-27(18-23-13-15-26(16-14-23)43-44(40,41)42)30(38)33(20-25-11-7-4-8-12-25)21-28(35)36(34)31(39)32-19-24-9-5-3-6-10-24;;/h2-16,27-28H,1,17-22H2,(H,32,39)(H2,40,41,42);;/q;2*+1/p-2/t27-,28?;;/m0../s1.

What are the key properties of disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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)-8-benzyl-1-(benzylcarbamoyl)-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 663.58 g/mol, XLogP of -4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-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 143145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).