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

C28H40N9O18P3 — CID 135179047

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

[[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135179047) has the molecular formula C28H40N9O18P3 and a molecular weight of 883.59 g/mol. Its IUPAC name is [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135179047
• Molecular Formula: C28H40N9O18P3
• Molecular Weight: 883.59 g/mol
• Exact Mass: 883.17
• IUPAC Name: [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(N)nc2=O)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C28H40N9O18P3/c1-48-21-13-25(53-22(21)15-52-57(44,45)55-58(46,47)54-56(41,42)43)37-14-19(26(30)34-28(37)40)5-3-8-32-23(38)16-49-10-11-50-24(35-36-31)17-51-20-6-2-4-18(12-20)27(39)33-9-7-29/h2,4,6,12,14,21-22,24-25H,7-11,13,15-17,29H2,1H3,(H,32,38)(H,33,39)(H,44,45)(H,46,47)(H2,30,34,40)(H2,41,42,43)/t21?,22-,24?,25?/m0/s1
• InChIKey: GFLNPVGFDAUADT-WEBDHAAZSA-N
• XLogP: -0.62
• TPSA: 399.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.59
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135179047) is [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(N)nc2=O)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

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

The InChIKey is GFLNPVGFDAUADT-WEBDHAAZSA-N. The full InChI is InChI=1S/C28H40N9O18P3/c1-48-21-13-25(53-22(21)15-52-57(44,45)55-58(46,47)54-56(41,42)43)37-14-19(26(30)34-28(37)40)5-3-8-32-23(38)16-49-10-11-50-24(35-36-31)17-51-20-6-2-4-18(12-20)27(39)33-9-7-29/h2,4,6,12,14,21-22,24-25H,7-11,13,15-17,29H2,1H3,(H,32,38)(H,33,39)(H,44,45)(H,46,47)(H2,30,34,40)(H2,41,42,43)/t21?,22-,24?,25?/m0/s1.

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

[[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 883.59 g/mol, XLogP of -0.62, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135179047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).