[5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C33H57N7O18P2S — CID 172871757

About [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 172871757) has the molecular formula C33H57N7O18P2S and a molecular weight of 933.86 g/mol. Its IUPAC name is [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 172871757
• Molecular Formula: C33H57N7O18P2S
• Molecular Weight: 933.86 g/mol
• Exact Mass: 933.30
• IUPAC Name: [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1nc(=O)n(C2OC(COP(=O)(O)O)C(OP(=O)(O)O)C2O)cc1CCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C33H57N7O18P2S/c34-30-21(18-40(33(45)39-30)31-28(43)29(58-60(49,50)51)23(57-31)19-56-59(46,47)48)4-3-8-35-26(42)7-10-52-12-14-54-16-17-55-15-13-53-11-9-36-25(41)6-2-1-5-24-27-22(20-61-24)37-32(44)38-27/h18,22-24,27-29,31,43H,1-17,19-20H2,(H,35,42)(H,36,41)(H2,34,39,45)(H2,37,38,44)(H2,46,47,48)(H2,49,50,51)
• InChIKey: SOPTYGHHYDMBBT-UHFFFAOYSA-N
• XLogP: -1.98
• TPSA: 360.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.86
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 172871757) is [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1nc(=O)n(C2OC(COP(=O)(O)O)C(OP(=O)(O)O)C2O)cc1CCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is SOPTYGHHYDMBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N7O18P2S/c34-30-21(18-40(33(45)39-30)31-28(43)29(58-60(49,50)51)23(57-31)19-56-59(46,47)48)4-3-8-35-26(42)7-10-52-12-14-54-16-17-55-15-13-53-11-9-36-25(41)6-2-1-5-24-27-22(20-61-24)37-32(44)38-27/h18,22-24,27-29,31,43H,1-17,19-20H2,(H,35,42)(H,36,41)(H2,34,39,45)(H2,37,38,44)(H2,46,47,48)(H2,49,50,51).

What are the key properties of [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 933.86 g/mol, XLogP of -1.98, 30 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 172871757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).