[[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid

C61H89N14O27P3 — CID 162114956

About [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid

[[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid (PubChem CID 162114956) has the molecular formula C61H89N14O27P3 and a molecular weight of 1543.38 g/mol. Its IUPAC name is [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 162114956
• Molecular Formula: C61H89N14O27P3
• Molecular Weight: 1543.38 g/mol
• Exact Mass: 1542.52
• IUPAC Name: [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid
• SMILES: CCCCCCCC(=O)CCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn(C3CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c1.CCCCCCCC(=O)CCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c1
• InChI: InChI=1S/C37H53N10O20P3.C24H36N4O7/c1-2-3-4-5-6-12-28(48)13-9-16-41-35(50)26-10-7-14-29(19-26)62-24-33(44-46-39)61-18-17-60-23-32(49)40-15-8-11-27-21-47(37(52)43-36(27)51)34-20-30(63-25-42-45-38)31(65-34)22-64-69(56,57)67-70(58,59)66-68(53,54)55;1-2-3-4-5-6-10-20(29)11-8-13-26-24(32)19-9-7-12-21(16-19)35-17-22(27-28-25)34-15-14-33-18-23(30)31/h7,10,14,19,21,30-31,33-34H,2-6,9,12-13,15-18,20,22-25H2,1H3,(H,40,49)(H,41,50)(H,56,57)(H,58,59)(H,43,51,52)(H2,53,54,55);7,9,12,16,22H,2-6,8,10-11,13-15,17-18H2,1H3,(H,26,32)(H,30,31)
• InChIKey: ZGQIKUSMSOBHID-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 593.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 54
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.38
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid (CID 162114956) is [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid is CCCCCCCC(=O)CCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn(C3CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)c1.CCCCCCCC(=O)CCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c1.

What is the InChIKey of [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is ZGQIKUSMSOBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N10O20P3.C24H36N4O7/c1-2-3-4-5-6-12-28(48)13-9-16-41-35(50)26-10-7-14-29(19-26)62-24-33(44-46-39)61-18-17-60-23-32(49)40-15-8-11-27-21-47(37(52)43-36(27)51)34-20-30(63-25-42-45-38)31(65-34)22-64-69(56,57)67-70(58,59)66-68(53,54)55;1-2-3-4-5-6-10-20(29)11-8-13-26-24(32)19-9-7-12-21(16-19)35-17-22(27-28-25)34-15-14-33-18-23(30)31/h7,10,14,19,21,30-31,33-34H,2-6,9,12-13,15-18,20,22-25H2,1H3,(H,40,49)(H,41,50)(H,56,57)(H,58,59)(H,43,51,52)(H2,53,54,55);7,9,12,16,22H,2-6,8,10-11,13-15,17-18H2,1H3,(H,26,32)(H,30,31).

What are the key properties of [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid?

[[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 1543.38 g/mol, XLogP of 7.74, 54 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(azidomethoxy)-5-[5-[3-[[2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-[2-[1-azido-2-[3-(4-oxoundecylcarbamoyl)phenoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 162114956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).