[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C59H83N20O26P3S — CID 164799175

About [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 164799175) has the molecular formula C59H83N20O26P3S and a molecular weight of 1613.42 g/mol. Its IUPAC name is [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 164799175
• Molecular Formula: C59H83N20O26P3S
• Molecular Weight: 1613.42 g/mol
• Exact Mass: 1612.47
• IUPAC Name: [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)COCCOC(COc4cccc(C(=O)NCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)c4)N=[N+]=[N-])c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C59H83N20O26P3S/c60-55-40(30-79(59(87)73-55)53-29-44(101-37-70-76-61)45(103-53)31-102-107(91,92)105-108(93,94)104-106(88,89)90)11-8-18-65-49(82)32-95-23-25-97-51(74-77-62)34-100-42-13-7-10-39(28-42)57(85)69-22-20-67-50(83)33-96-24-26-98-52(75-78-63)35-99-41-12-6-9-38(27-41)56(84)68-21-19-66-48(81)15-2-1-5-17-64-47(80)16-4-3-14-46-54-43(36-109-46)71-58(86)72-54/h6-7,9-10,12-13,27-28,30,43-46,51-54H,1-5,14-26,29,31-37H2,(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,84)(H,69,85)(H,91,92)(H,93,94)(H2,60,73,87)(H2,71,72,86)(H2,88,89,90)
• InChIKey: NVQAPFXNVHPMHS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 656.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 164799175) is [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)COCCOC(COc4cccc(C(=O)NCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)c4)N=[N+]=[N-])c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NVQAPFXNVHPMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H83N20O26P3S/c60-55-40(30-79(59(87)73-55)53-29-44(101-37-70-76-61)45(103-53)31-102-107(91,92)105-108(93,94)104-106(88,89)90)11-8-18-65-49(82)32-95-23-25-97-51(74-77-62)34-100-42-13-7-10-39(28-42)57(85)69-22-20-67-50(83)33-96-24-26-98-52(75-78-63)35-99-41-12-6-9-38(27-41)56(84)68-21-19-66-48(81)15-2-1-5-17-64-47(80)16-4-3-14-46-54-43(36-109-46)71-58(86)72-54/h6-7,9-10,12-13,27-28,30,43-46,51-54H,1-5,14-26,29,31-37H2,(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,84)(H,69,85)(H,91,92)(H,93,94)(H2,60,73,87)(H2,71,72,86)(H2,88,89,90).

What are the key properties of [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1613.42 g/mol, XLogP of 2.17, 51 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 164799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).