[6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate

C35H68N3O15P3S3-2 — CID 159156004

About [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate

[6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate (PubChem CID 159156004) has the molecular formula C35H68N3O15P3S3-2 and a molecular weight of 960.06 g/mol. Its IUPAC name is [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate.

Molecular Properties

• Compound Name: [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate
• PubChem CID: 159156004
• Molecular Formula: C35H68N3O15P3S3-2
• Molecular Weight: 960.06 g/mol
• Exact Mass: 959.30
• IUPAC Name: [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate
• SMILES: COP(=O)(O)OCCCCCCSSCCCCCCOP(=O)([O-])OCC(CCCCNC(=O)CCCC[C@H]1SC[C@@H]2CC(=O)N[C@@H]21)COP(=O)([O-])OCCOCCN
• InChI: InChI=1S/C35H70N3O15P3S3/c1-47-54(41,42)49-19-10-2-4-12-24-58-59-25-13-5-3-11-20-50-55(43,44)52-27-30(28-53-56(45,46)51-23-22-48-21-17-36)14-8-9-18-37-33(39)16-7-6-15-32-35-31(29-57-32)26-34(40)38-35/h30-32,35H,2-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)/p-2/t30?,31-,32+,35-/m0/s1
• InChIKey: KJXAJQXCGNWLNH-QGQXJOISSA-L
• XLogP: 5.31
• TPSA: 266.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.06
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate?

The IUPAC name of [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate (CID 159156004) is [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate.

What is the SMILES notation for [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate?

The canonical SMILES for [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate is COP(=O)(O)OCCCCCCSSCCCCCCOP(=O)([O-])OCC(CCCCNC(=O)CCCC[C@H]1SC[C@@H]2CC(=O)N[C@@H]21)COP(=O)([O-])OCCOCCN.

What is the InChIKey of [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate?

The InChIKey is KJXAJQXCGNWLNH-QGQXJOISSA-L. The full InChI is InChI=1S/C35H70N3O15P3S3/c1-47-54(41,42)49-19-10-2-4-12-24-58-59-25-13-5-3-11-20-50-55(43,44)52-27-30(28-53-56(45,46)51-23-22-48-21-17-36)14-8-9-18-37-33(39)16-7-6-15-32-35-31(29-57-32)26-34(40)38-35/h30-32,35H,2-29,36H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)/p-2/t30?,31-,32+,35-/m0/s1.

What are the key properties of [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate?

[6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate has a molecular weight of 960.06 g/mol, XLogP of 5.31, 40 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-[[2-(2-aminoethoxy)ethoxy-oxidophosphoryl]oxymethyl]hexyl] 6-[6-[hydroxy(methoxy)phosphoryl]oxyhexyldisulfanyl]hexyl phosphate is sourced from PubChem (CID 159156004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).