trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate

C37H40N3Na3O11P2S — CID 58817170

About trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate

trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate (PubChem CID 58817170) has the molecular formula C37H40N3Na3O11P2S and a molecular weight of 865.72 g/mol. Its IUPAC name is trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate.

Molecular Properties

• Compound Name: trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate
• PubChem CID: 58817170
• Molecular Formula: C37H40N3Na3O11P2S
• Molecular Weight: 865.72 g/mol
• Exact Mass: 865.16
• IUPAC Name: trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate
• SMILES: CN1c2ccccc2C(=C(OP(=O)([O-])[O-])Sc2ccc(OP(=O)([O-])OCCCCCCNC(=O)CCCCCN3C(=O)C=CC3=O)cc2)c2ccccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H43N3O11P2S.3Na/c1-39-31-15-8-6-13-29(31)36(30-14-7-9-16-32(30)39)37(51-52(44,45)46)54-28-20-18-27(19-21-28)50-53(47,48)49-26-12-3-2-10-24-38-33(41)17-5-4-11-25-40-34(42)22-23-35(40)43;;;/h6-9,13-16,18-23H,2-5,10-12,17,24-26H2,1H3,(H,38,41)(H,47,48)(H2,44,45,46);;;/q;3*+1/p-3
• InChIKey: ZZVHZYVTDCUQFQ-UHFFFAOYSA-K
• XLogP: -3.84
• TPSA: 200.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.72
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate?

The IUPAC name of trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate (CID 58817170) is trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate.

What is the SMILES notation for trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate?

The canonical SMILES for trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate is CN1c2ccccc2C(=C(OP(=O)([O-])[O-])Sc2ccc(OP(=O)([O-])OCCCCCCNC(=O)CCCCCN3C(=O)C=CC3=O)cc2)c2ccccc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate?

The InChIKey is ZZVHZYVTDCUQFQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H43N3O11P2S.3Na/c1-39-31-15-8-6-13-29(31)36(30-14-7-9-16-32(30)39)37(51-52(44,45)46)54-28-20-18-27(19-21-28)50-53(47,48)49-26-12-3-2-10-24-38-33(41)17-5-4-11-25-40-34(42)22-23-35(40)43;;;/h6-9,13-16,18-23H,2-5,10-12,17,24-26H2,1H3,(H,38,41)(H,47,48)(H2,44,45,46);;;/q;3*+1/p-3.

What are the key properties of trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate?

trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate has a molecular weight of 865.72 g/mol, XLogP of -3.84, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[4-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexoxy-oxidophosphoryl]oxyphenyl]sulfanyl-(10-methylacridin-9-ylidene)methyl] phosphate is sourced from PubChem (CID 58817170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).