[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate

C20H37N2O12P — CID 174184623

IUPAC[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C)OC(=O)CCN(C)C)OC(C)=O
InChIInChI=1S/C20H37N2O12P/c1-15(23)29-11-17(33-16(2)24)13-31-35(27,28)32-14-18(34-20(26)8-10-22(5)6)12-30-19(25)7-9-21(3)4/h17-18H,7-14H2,1-6H3,(H,27,28)/t17-,18?/m1/s1
InChIKeyODCZVGOLCZOIJQ-QNSVNVJESA-N
MW528.49 g/mol
LogP-0.03
Rot. Bonds18

About [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate

[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate (PubChem CID 174184623) has the molecular formula C20H37N2O12P and a molecular weight of 528.49 g/mol. Its IUPAC name is [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
PubChem CID174184623
Molecular FormulaC20H37N2O12P
Molecular Weight528.49 g/mol
Exact Mass528.21
IUPAC Name[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C)OC(=O)CCN(C)C)OC(C)=O
InChIInChI=1S/C20H37N2O12P/c1-15(23)29-11-17(33-16(2)24)13-31-35(27,28)32-14-18(34-20(26)8-10-22(5)6)12-30-19(25)7-9-21(3)4/h17-18H,7-14H2,1-6H3,(H,27,28)/t17-,18?/m1/s1
InChIKeyODCZVGOLCZOIJQ-QNSVNVJESA-N
XLogP-0.03
TPSA167.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
CID 163201272
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?
The IUPAC name of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate (CID 174184623) is [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C)OC(=O)CCN(C)C)OC(C)=O.
What is the InChIKey of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?
The InChIKey is ODCZVGOLCZOIJQ-QNSVNVJESA-N. The full InChI is InChI=1S/C20H37N2O12P/c1-15(23)29-11-17(33-16(2)24)13-31-35(27,28)32-14-18(34-20(26)8-10-22(5)6)12-30-19(25)7-9-21(3)4/h17-18H,7-14H2,1-6H3,(H,27,28)/t17-,18?/m1/s1.
What are the key properties of [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate has a molecular weight of 528.49 g/mol, XLogP of -0.03, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 174184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).