[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate

C25H52N4O15P2 — CID 88927615

IUPAC[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate
SMILESCN[C@@H](COCC[C@@H](C)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](COCC[C@@H](C)OC(C)=O)NC
InChIInChI=1S/C25H52N4O15P2/c1-19(43-21(3)30)7-11-37-15-23(26-5)17-41-45(33,34)39-13-9-28-25(32)29-10-14-40-46(35,36)42-18-24(27-6)16-38-12-8-20(2)44-22(4)31/h19-20,23-24,26-27H,7-18H2,1-6H3,(H,33,34)(H,35,36)(H2,28,29,32)/t19-,20-,23+,24+/m1/s1
InChIKeyYQNHZGQTOZAODR-CHOVIJNXSA-N
MW710.65 g/mol
LogP0.45
Rot. Bonds28

About [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate

[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate (PubChem CID 88927615) has the molecular formula C25H52N4O15P2 and a molecular weight of 710.65 g/mol. Its IUPAC name is [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate
PubChem CID88927615
Molecular FormulaC25H52N4O15P2
Molecular Weight710.65 g/mol
Exact Mass710.29
IUPAC Name[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate
SMILESCN[C@@H](COCC[C@@H](C)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](COCC[C@@H](C)OC(C)=O)NC
InChIInChI=1S/C25H52N4O15P2/c1-19(43-21(3)30)7-11-37-15-23(26-5)17-41-45(33,34)39-13-9-28-25(32)29-10-14-40-46(35,36)42-18-24(27-6)16-38-12-8-20(2)44-22(4)31/h19-20,23-24,26-27H,7-18H2,1-6H3,(H,33,34)(H,35,36)(H2,28,29,32)/t19-,20-,23+,24+/m1/s1
InChIKeyYQNHZGQTOZAODR-CHOVIJNXSA-N
XLogP0.45
TPSA247.77 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.65
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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

[(2R)-4-[(2R)-2-[acetyl(methyl)amino]-3-[2-[2-[[(2R)-2-[acetyl(methyl)amino]-3-[(3R)-3-acetyloxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] acetate
CID 88894102
[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
CID 59889545
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 58455591
[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
CID 20686030
[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate
CID 90252987
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686050
[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
3-[[(2R)-1-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-3-[2-[2-[[(2R)-3-[(3S)-3-carboxyoxy-3-hydroxypropoxy]-2-[(3-chloro-3-oxopropanoyl)amino]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl]amino]-3-oxopropanoic acid
CID 138622437
[(2R)-4-[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[2-[[3-[2-[[2-[[(3R)-3-[(Z)-hept-5-enoyl]oxybutanoyl]amino]-3-[(3R)-3-[(Z)-hept-5-enoyl]oxybutoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxypropoxy]butan-2-yl] (Z)-hept-5-enoate
CID 89316077
[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate
CID 89316067
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate (CID 88927615) is [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate is CN[C@@H](COCC[C@@H](C)OC(C)=O)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](COCC[C@@H](C)OC(C)=O)NC.
What is the InChIKey of [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate?
The InChIKey is YQNHZGQTOZAODR-CHOVIJNXSA-N. The full InChI is InChI=1S/C25H52N4O15P2/c1-19(43-21(3)30)7-11-37-15-23(26-5)17-41-45(33,34)39-13-9-28-25(32)29-10-14-40-46(35,36)42-18-24(27-6)16-38-12-8-20(2)44-22(4)31/h19-20,23-24,26-27H,7-18H2,1-6H3,(H,33,34)(H,35,36)(H2,28,29,32)/t19-,20-,23+,24+/m1/s1.
What are the key properties of [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate?
[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate has a molecular weight of 710.65 g/mol, XLogP of 0.45, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate is sourced from PubChem (CID 88927615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).