[[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H43N6O19P3 — CID 167692633

About [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167692633) has the molecular formula C30H43N6O19P3 and a molecular weight of 884.62 g/mol. Its IUPAC name is [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 167692633
• Molecular Formula: C30H43N6O19P3
• Molecular Weight: 884.62 g/mol
• Exact Mass: 884.18
• IUPAC Name: [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CCOC(COc1cccc(C(=O)NCNC(C)=O)c1)OCC(=O)NC/C=C/c1cn(C2C[C@H](OC)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
• InChI: InChI=1S/C30H43N6O19P3/c1-4-11-49-27(17-50-22-9-5-7-20(12-22)29(39)34-18-33-19(2)37)51-16-25(38)32-10-6-8-21-14-36(30(40)35-28(21)31)26-13-23(48-3)24(53-26)15-52-57(44,45)55-58(46,47)54-56(41,42)43/h4-9,12,14,23-24,26-27H,1,10-11,13,15-18H2,2-3H3,(H,32,38)(H,33,37)(H,34,39)(H,44,45)(H,46,47)(H2,31,35,40)(H2,41,42,43)/b8-6+/t23-,24?,26?,27?/m0/s1
• InChIKey: WHRNNLJNUQKPEG-HFIIHXGGSA-N
• XLogP: 0.05
• TPSA: 354.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.62
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167692633) is [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CCOC(COc1cccc(C(=O)NCNC(C)=O)c1)OCC(=O)NC/C=C/c1cn(C2C[C@H](OC)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.

What is the InChIKey of [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WHRNNLJNUQKPEG-HFIIHXGGSA-N. The full InChI is InChI=1S/C30H43N6O19P3/c1-4-11-49-27(17-50-22-9-5-7-20(12-22)29(39)34-18-33-19(2)37)51-16-25(38)32-10-6-8-21-14-36(30(40)35-28(21)31)26-13-23(48-3)24(53-26)15-52-57(44,45)55-58(46,47)54-56(41,42)43/h4-9,12,14,23-24,26-27H,1,10-11,13,15-18H2,2-3H3,(H,32,38)(H,33,37)(H,34,39)(H,44,45)(H,46,47)(H2,31,35,40)(H2,41,42,43)/b8-6+/t23-,24?,26?,27?/m0/s1.

What are the key properties of [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 884.62 g/mol, XLogP of 0.05, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S)-5-[5-[(E)-3-[[2-[2-[3-(acetamidomethylcarbamoyl)phenoxy]-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-4-amino-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167692633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).