6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid

C36H73N4O13P3S3 — CID 58835584

About 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid

6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid (PubChem CID 58835584) has the molecular formula C36H73N4O13P3S3 and a molecular weight of 959.12 g/mol. Its IUPAC name is 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid
• PubChem CID: 58835584
• Molecular Formula: C36H73N4O13P3S3
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.35
• IUPAC Name: 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid
• SMILES: CP(=O)(O)OCCCCCCSSCCCCCCOP(=O)(O)OCC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C36H73N4O13P3S3/c1-54(43,44)49-23-13-4-6-16-26-58-59-27-17-7-5-15-25-51-56(47,48)53-29-31(28-52-55(45,46)50-24-14-3-2-11-21-37)18-10-12-22-38-34(41)20-9-8-19-33-35-32(30-57-33)39-36(42)40-35/h31-33,35H,2-30,37H2,1H3,(H,38,41)(H,43,44)(H,45,46)(H,47,48)(H2,39,40,42)
• InChIKey: VLZSCQHHSSPZFN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 254.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid?

The IUPAC name of 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid (CID 58835584) is 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid.

What is the SMILES notation for 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid?

The canonical SMILES for 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid is CP(=O)(O)OCCCCCCSSCCCCCCOP(=O)(O)OCC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)COP(=O)(O)OCCCCCCN.

What is the InChIKey of 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid?

The InChIKey is VLZSCQHHSSPZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N4O13P3S3/c1-54(43,44)49-23-13-4-6-16-26-58-59-27-17-7-5-15-25-51-56(47,48)53-29-31(28-52-55(45,46)50-24-14-3-2-11-21-37)18-10-12-22-38-34(41)20-9-8-19-33-35-32(30-57-33)39-36(42)40-35/h31-33,35H,2-30,37H2,1H3,(H,38,41)(H,43,44)(H,45,46)(H,47,48)(H2,39,40,42).

What are the key properties of 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid?

6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid has a molecular weight of 959.12 g/mol, XLogP of 7.74, 40 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid is sourced from PubChem (CID 58835584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).