2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate

C22H55F2N2O37P9 — CID 156674337

IUPAC2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
SMILESO=P(O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CO)CNF
InChIInChI=1S/C22H55F2N2O37P9/c23-25-15-21(17-27)18-62-71(43,44)59-13-11-57-69(39,40)55-9-7-53-67(35,36)51-5-3-49-65(31,32)47-1-2-48-66(33,34)50-4-6-52-68(37,38)54-8-10-56-70(41,42)58-12-14-60-72(45,46)63-20-22(16-26-24)19-61-64(28,29)30/h21-22,25-27H,1-20H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,28,29,30)
InChIKeyQMDHTYLYBGJRDB-UHFFFAOYSA-N
MW1256.42 g/mol
LogP0.34
Rot. Bonds49

About 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate

2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate (PubChem CID 156674337) has the molecular formula C22H55F2N2O37P9 and a molecular weight of 1256.42 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
PubChem CID156674337
Molecular FormulaC22H55F2N2O37P9
Molecular Weight1256.42 g/mol
Exact Mass1256.01
IUPAC Name2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
SMILESO=P(O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CO)CNF
InChIInChI=1S/C22H55F2N2O37P9/c23-25-15-21(17-27)18-62-71(43,44)59-13-11-57-69(39,40)55-9-7-53-67(35,36)51-5-3-49-65(31,32)47-1-2-48-66(33,34)50-4-6-52-68(37,38)54-8-10-56-70(41,42)58-12-14-60-72(45,46)63-20-22(16-26-24)19-61-64(28,29)30/h21-22,25-27H,1-20H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,28,29,30)
InChIKeyQMDHTYLYBGJRDB-UHFFFAOYSA-N
XLogP0.34
TPSA557.13 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds49
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.42
LogP ≤ 50.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
CID 140826305
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
CID 140826315
2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-[2-[[2-[(fluoroamino)methyl]-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [3-(fluoroamino)-2-methylpropyl] hydrogen phosphate
CID 174163746
2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
CID 159421649
2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
CID 155789388
2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-[2-[[2-[(fluoroamino)methyl]-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [3-(fluoroamino)-2-methylpropyl] hydrogen phosphate
CID 174163754
2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
CID 158579673
2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
CID 158286164
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
CID 159554898
[2-[(fluoroamino)methyl]-3-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
CID 159543312
[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
CID 88937208
[6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate
CID 160877743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate (CID 156674337) is 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate is O=P(O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CO)CNF.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?
The InChIKey is QMDHTYLYBGJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H55F2N2O37P9/c23-25-15-21(17-27)18-62-71(43,44)59-13-11-57-69(39,40)55-9-7-53-67(35,36)51-5-3-49-65(31,32)47-1-2-48-66(33,34)50-4-6-52-68(37,38)54-8-10-56-70(41,42)58-12-14-60-72(45,46)63-20-22(16-26-24)19-61-64(28,29)30/h21-22,25-27H,1-20H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,28,29,30).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?
2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate has a molecular weight of 1256.42 g/mol, XLogP of 0.34, 49 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate is sourced from PubChem (CID 156674337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).