2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H93N3O12P+ — CID 11535436

IUPAC2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOP(=O)(O)OCC[N+](C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C52H92N3O12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-47(57)66-49-45(44-62-42-43-64-68(60,61)63-41-40-55(3,4)5)65-51(54-39-38-46(56)53-52(54)59)50(49)67-48(58)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,45,49-51H,6-19,24-37,40-44H2,1-5H3,(H-,53,56,59,60,61)/p+1/b22-20-,23-21-/t45-,49-,50-,51-/m1/s1
InChIKeyXJVYXBDKGVVPJC-LPIOPLTPSA-O
MW983.30 g/mol
LogP11.19
Rot. Bonds43

About 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11535436) has the molecular formula C52H93N3O12P+ and a molecular weight of 983.30 g/mol. Its IUPAC name is 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11535436
Molecular FormulaC52H93N3O12P+
Molecular Weight983.30 g/mol
Exact Mass982.65
IUPAC Name2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOP(=O)(O)OCC[N+](C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C52H92N3O12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-47(57)66-49-45(44-62-42-43-64-68(60,61)63-41-40-55(3,4)5)65-51(54-39-38-46(56)53-52(54)59)50(49)67-48(58)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,45,49-51H,6-19,24-37,40-44H2,1-5H3,(H-,53,56,59,60,61)/p+1/b22-20-,23-21-/t45-,49-,50-,51-/m1/s1
InChIKeyXJVYXBDKGVVPJC-LPIOPLTPSA-O
XLogP11.19
TPSA181.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.30
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium 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

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10147676
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535239
[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 21059422
2-[2-[butoxy(hydroxy)phosphoryl]oxyethoxy]ethyl butyl hydrogen phosphate;[(2R,4S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(4-hydroxybutoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl 4-hydroxybutyl hydrogen phosphate
CID 159090833
[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
CID 170630488
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 176888849
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy-[3-[(Z)-tridec-9-enoxy]-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165194438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11535436) is 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COCCOP(=O)(O)OCC[N+](C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XJVYXBDKGVVPJC-LPIOPLTPSA-O. The full InChI is InChI=1S/C52H92N3O12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-47(57)66-49-45(44-62-42-43-64-68(60,61)63-41-40-55(3,4)5)65-51(54-39-38-46(56)53-52(54)59)50(49)67-48(58)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,45,49-51H,6-19,24-37,40-44H2,1-5H3,(H-,53,56,59,60,61)/p+1/b22-20-,23-21-/t45-,49-,50-,51-/m1/s1.
What are the key properties of 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 983.30 g/mol, XLogP of 11.19, 43 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11535436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).