[[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H41N12O19P3 — CID 135230137

About [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135230137) has the molecular formula C30H41N12O19P3 and a molecular weight of 966.64 g/mol. Its IUPAC name is [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135230137
• Molecular Formula: C30H41N12O19P3
• Molecular Weight: 966.64 g/mol
• Exact Mass: 966.18
• IUPAC Name: [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn(C3CC(OCN=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)c1
• InChI: InChI=1S/C30H41N12O19P3/c1-19(43)34-8-9-36-29(45)20-4-2-6-22(12-20)56-17-26(39-41-33)55-11-10-54-16-25(44)35-7-3-5-21-14-42(30(46)38-28(21)31)27-13-23(57-18-37-40-32)24(59-27)15-58-63(50,51)61-64(52,53)60-62(47,48)49/h2,4,6,12,14,23-24,26-27H,7-11,13,15-18H2,1H3,(H,34,43)(H,35,44)(H,36,45)(H,50,51)(H,52,53)(H2,31,38,46)(H2,47,48,49)/t23?,24-,26?,27?/m0/s1
• InChIKey: OZMVZUDJPXZQCO-VGIYIHDKSA-N
• XLogP: 0.19
• TPSA: 451.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.64
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135230137) is [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn(C3CC(OCN=[N+]=[N-])[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)c1.

What is the InChIKey of [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is OZMVZUDJPXZQCO-VGIYIHDKSA-N. The full InChI is InChI=1S/C30H41N12O19P3/c1-19(43)34-8-9-36-29(45)20-4-2-6-22(12-20)56-17-26(39-41-33)55-11-10-54-16-25(44)35-7-3-5-21-14-42(30(46)38-28(21)31)27-13-23(57-18-37-40-32)24(59-27)15-58-63(50,51)61-64(52,53)60-62(47,48)49/h2,4,6,12,14,23-24,26-27H,7-11,13,15-18H2,1H3,(H,34,43)(H,35,44)(H,36,45)(H,50,51)(H,52,53)(H2,31,38,46)(H2,47,48,49)/t23?,24-,26?,27?/m0/s1.

What are the key properties of [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 966.64 g/mol, XLogP of 0.19, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135230137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).