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

C31H43N8O19P3 — CID 165038179

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

[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165038179) has the molecular formula C31H43N8O19P3 and a molecular weight of 924.64 g/mol. Its IUPAC name is [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 165038179
• Molecular Formula: C31H43N8O19P3
• Molecular Weight: 924.64 g/mol
• Exact Mass: 924.19
• IUPAC Name: [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CO[C@H]1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(C)=O)c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C31H43N8O19P3/c1-20(40)6-4-11-35-30(42)21-7-3-9-23(14-21)54-19-27(37-38-33)53-13-12-52-18-26(41)34-10-5-8-22-16-39(31(43)36-29(22)32)28-15-24(51-2)25(56-28)17-55-60(47,48)58-61(49,50)57-59(44,45)46/h3,7,9,14,16,24-25,27-28H,4,6,10-13,15,17-19H2,1-2H3,(H,34,41)(H,35,42)(H,47,48)(H,49,50)(H2,32,36,43)(H2,44,45,46)/t24-,25?,27?,28+/m0/s1
• InChIKey: ZRNKVEUHSNGIKU-VORVXGPRSA-N
• XLogP: 0.79
• TPSA: 390.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.64
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
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 [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165038179) is [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]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 [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@H]1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(C)=O)c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

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

The InChIKey is ZRNKVEUHSNGIKU-VORVXGPRSA-N. The full InChI is InChI=1S/C31H43N8O19P3/c1-20(40)6-4-11-35-30(42)21-7-3-9-23(14-21)54-19-27(37-38-33)53-13-12-52-18-26(41)34-10-5-8-22-16-39(31(43)36-29(22)32)28-15-24(51-2)25(56-28)17-55-60(47,48)58-61(49,50)57-59(44,45)46/h3,7,9,14,16,24-25,27-28H,4,6,10-13,15,17-19H2,1-2H3,(H,34,41)(H,35,42)(H,47,48)(H,49,50)(H2,32,36,43)(H2,44,45,46)/t24-,25?,27?,28+/m0/s1.

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

[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 924.64 g/mol, XLogP of 0.79, 25 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165038179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).