ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid

C15H38N2O14P4 — CID 165100224

IUPACethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid
SMILESCCP(=O)(O)OCC(CNC)COP(=O)(O)OCCOP(=O)(O)OCC(CNC)COP(C)(=O)O
InChIInChI=1S/C15H38N2O14P4/c1-5-33(20,21)29-11-15(9-17-3)13-31-35(24,25)27-7-6-26-34(22,23)30-12-14(8-16-2)10-28-32(4,18)19/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyCLXLMLYVBRPNLX-UHFFFAOYSA-N
MW594.37 g/mol
LogP0.98
Rot. Bonds22

About ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid

ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid (PubChem CID 165100224) has the molecular formula C15H38N2O14P4 and a molecular weight of 594.37 g/mol. Its IUPAC name is ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid.

Molecular Properties

Compound Nameethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid
PubChem CID165100224
Molecular FormulaC15H38N2O14P4
Molecular Weight594.37 g/mol
Exact Mass594.13
IUPAC Nameethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid
SMILESCCP(=O)(O)OCC(CNC)COP(=O)(O)OCCOP(=O)(O)OCC(CNC)COP(C)(=O)O
InChIInChI=1S/C15H38N2O14P4/c1-5-33(20,21)29-11-15(9-17-3)13-31-35(24,25)27-7-6-26-34(22,23)30-12-14(8-16-2)10-28-32(4,18)19/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyCLXLMLYVBRPNLX-UHFFFAOYSA-N
XLogP0.98
TPSA228.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.37
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[[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-[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-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane
CID 161451790
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
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
CID 159554898
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-[(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-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate
CID 157379805

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid?
The IUPAC name of ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid (CID 165100224) is ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid.
What is the SMILES notation for ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid?
The canonical SMILES for ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid is CCP(=O)(O)OCC(CNC)COP(=O)(O)OCCOP(=O)(O)OCC(CNC)COP(C)(=O)O.
What is the InChIKey of ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid?
The InChIKey is CLXLMLYVBRPNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H38N2O14P4/c1-5-33(20,21)29-11-15(9-17-3)13-31-35(24,25)27-7-6-26-34(22,23)30-12-14(8-16-2)10-28-32(4,18)19/h14-17H,5-13H2,1-4H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid?
ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid has a molecular weight of 594.37 g/mol, XLogP of 0.98, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[[hydroxy-[2-[hydroxy-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylamino)propoxy]phosphinic acid is sourced from PubChem (CID 165100224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).