[6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C21H33N5O24P6-6 — CID 164706417

About [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 164706417) has the molecular formula C21H33N5O24P6-6 and a molecular weight of 925.35 g/mol. Its IUPAC name is [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 164706417
• Molecular Formula: C21H33N5O24P6-6
• Molecular Weight: 925.35 g/mol
• Exact Mass: 925.00
• IUPAC Name: [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CC1=CC([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCCCCCCNC(=O)CCCN=[N+]=[N-])O2)C(=O)NC1=O
• InChI: InChI=1S/C21H39N5O24P6/c1-14-11-15(21(30)25-20(14)29)17-12-16(27)18(45-17)13-44-52(33,34)47-54(37,38)49-56(41,42)50-55(39,40)48-53(35,36)46-51(31,32)43-10-5-3-2-4-8-23-19(28)7-6-9-24-26-22/h11,15-18,27H,2-10,12-13H2,1H3,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,25,29,30)/p-6/t15?,16-,17-,18-/m0/s1
• InChIKey: GMQZQHCPJYKQEX-VHSIONDKSA-H
• XLogP: -1.58
• TPSA: 458.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.35
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 164706417) is [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CC1=CC([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCCCCCCNC(=O)CCCN=[N+]=[N-])O2)C(=O)NC1=O.

What is the InChIKey of [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is GMQZQHCPJYKQEX-VHSIONDKSA-H. The full InChI is InChI=1S/C21H39N5O24P6/c1-14-11-15(21(30)25-20(14)29)17-12-16(27)18(45-17)13-44-52(33,34)47-54(37,38)49-56(41,42)50-55(39,40)48-53(35,36)46-51(31,32)43-10-5-3-2-4-8-23-19(28)7-6-9-24-26-22/h11,15-18,27H,2-10,12-13H2,1H3,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,25,29,30)/p-6/t15?,16-,17-,18-/m0/s1.

What are the key properties of [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 925.35 g/mol, XLogP of -1.58, 26 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-azidobutanoylamino)hexoxy-oxidophosphoryl] [[[[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 164706417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).