[5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate

C29H36N11O18P3-4 — CID 140677570

About [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate

[5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate (PubChem CID 140677570) has the molecular formula C29H36N11O18P3-4 and a molecular weight of 919.59 g/mol. Its IUPAC name is [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate.

Molecular Properties

• Compound Name: [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate
• PubChem CID: 140677570
• Molecular Formula: C29H36N11O18P3-4
• Molecular Weight: 919.59 g/mol
• Exact Mass: 919.15
• IUPAC Name: [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate
• SMILES: [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(=O)[nH]c2=O)OC1COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])[O-]
• InChI: InChI=1S/C29H40N11O18P3/c30-6-8-34-27(42)19-3-1-5-21(11-19)54-16-25(37-39-32)53-10-9-52-15-24(41)33-7-2-4-20-13-40(29(44)36-28(20)43)26-12-22(55-17-35-38-31)23(57-26)14-56-59(45,46)18-60(47,48)58-61(49,50)51/h1,3,5,11,13,22-23,25-26H,6-10,12,14-18,30H2,(H,33,41)(H,34,42)(H,45,46)(H,47,48)(H,36,43,44)(H2,49,50,51)/p-4
• InChIKey: SFJZJZAVTWCZPP-UHFFFAOYSA-J
• XLogP: -2.69
• TPSA: 444.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.59
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate?

The IUPAC name of [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate (CID 140677570) is [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate.

What is the SMILES notation for [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate?

The canonical SMILES for [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate is [N-]=[N+]=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(=O)[nH]c2=O)OC1COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])[O-].

What is the InChIKey of [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate?

The InChIKey is SFJZJZAVTWCZPP-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H40N11O18P3/c30-6-8-34-27(42)19-3-1-5-21(11-19)54-16-25(37-39-32)53-10-9-52-15-24(41)33-7-2-4-20-13-40(29(44)36-28(20)43)26-12-22(55-17-35-38-31)23(57-26)14-56-59(45,46)18-60(47,48)58-61(49,50)51/h1,3,5,11,13,22-23,25-26H,6-10,12,14-18,30H2,(H,33,41)(H,34,42)(H,45,46)(H,47,48)(H,36,43,44)(H2,49,50,51)/p-4.

What are the key properties of [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate?

[5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate has a molecular weight of 919.59 g/mol, XLogP of -2.69, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[oxido(phosphonatooxy)phosphoryl]methyl]phosphinate is sourced from PubChem (CID 140677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).