[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C28H44N7O15P3S — CID 121487839

About [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487839) has the molecular formula C28H44N7O15P3S and a molecular weight of 843.68 g/mol. Its IUPAC name is [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487839
• Molecular Formula: C28H44N7O15P3S
• Molecular Weight: 843.68 g/mol
• Exact Mass: 843.18
• IUPAC Name: [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#CCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C28H44N7O15P3S/c29-26-18(15-35(28(39)34-26)24-12-11-19(48-24)16-47-52(43,44)50-53(45,46)49-51(40,41)42)7-6-14-31-22(36)9-2-1-5-13-30-23(37)10-4-3-8-21-25-20(17-54-21)32-27(38)33-25/h15,19-21,24-25H,1-5,8-14,16-17H2,(H,30,37)(H,31,36)(H,43,44)(H,45,46)(H2,29,34,39)(H2,32,33,38)(H2,40,41,42)/t19-,20-,21+,24+,25-/m0/s1
• InChIKey: QAPXNDZHMBSESN-PMJWCSBISA-N
• XLogP: 0.72
• TPSA: 329.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.68
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487839) is [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#CCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QAPXNDZHMBSESN-PMJWCSBISA-N. The full InChI is InChI=1S/C28H44N7O15P3S/c29-26-18(15-35(28(39)34-26)24-12-11-19(48-24)16-47-52(43,44)50-53(45,46)49-51(40,41)42)7-6-14-31-22(36)9-2-1-5-13-30-23(37)10-4-3-8-21-25-20(17-54-21)32-27(38)33-25/h15,19-21,24-25H,1-5,8-14,16-17H2,(H,30,37)(H,31,36)(H,43,44)(H,45,46)(H2,29,34,39)(H2,32,33,38)(H2,40,41,42)/t19-,20-,21+,24+,25-/m0/s1.

What are the key properties of [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 843.68 g/mol, XLogP of 0.72, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).