4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate

C72H107N3O11 — CID 174213903

IUPAC4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H107N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41-49-66(76)83-57-64(86-69(79)50-42-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-84-68(78)52-51-67(77)82-56-63-54-74(55-65(85-63)75-53-59(3)70(80)73-71(75)81)72(60-43-35-32-36-44-60,61-45-37-33-38-46-61)62-47-39-34-40-48-62/h32-40,43-48,53,63-65H,4-31,41-42,49-52,54-58H2,1-3H3,(H,73,80,81)/t63-,64?,65+/m0/s1
InChIKeyGFAIXTMQAJUTCL-ANRVJNMZSA-N
MW1190.66 g/mol
LogP15.88
Rot. Bonds47

About 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate

4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate (PubChem CID 174213903) has the molecular formula C72H107N3O11 and a molecular weight of 1190.66 g/mol. Its IUPAC name is 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate
PubChem CID174213903
Molecular FormulaC72H107N3O11
Molecular Weight1190.66 g/mol
Exact Mass1189.79
IUPAC Name4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H107N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41-49-66(76)83-57-64(86-69(79)50-42-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-84-68(78)52-51-67(77)82-56-63-54-74(55-65(85-63)75-53-59(3)70(80)73-71(75)81)72(60-43-35-32-36-44-60,61-45-37-33-38-46-61)62-47-39-34-40-48-62/h32-40,43-48,53,63-65H,4-31,41-42,49-52,54-58H2,1-3H3,(H,73,80,81)/t63-,64?,65+/m0/s1
InChIKeyGFAIXTMQAJUTCL-ANRVJNMZSA-N
XLogP15.88
TPSA172.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.66
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate with MolForge

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Related Compounds

[3-[[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 3081908
1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 129029785
1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126677319
1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126679137
4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46864855
1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 166686307
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
CID 89011642
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate (CID 174213903) is 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate?
The InChIKey is GFAIXTMQAJUTCL-ANRVJNMZSA-N. The full InChI is InChI=1S/C72H107N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41-49-66(76)83-57-64(86-69(79)50-42-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-84-68(78)52-51-67(77)82-56-63-54-74(55-65(85-63)75-53-59(3)70(80)73-71(75)81)72(60-43-35-32-36-44-60,61-45-37-33-38-46-61)62-47-39-34-40-48-62/h32-40,43-48,53,63-65H,4-31,41-42,49-52,54-58H2,1-3H3,(H,73,80,81)/t63-,64?,65+/m0/s1.
What are the key properties of 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate?
4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate has a molecular weight of 1190.66 g/mol, XLogP of 15.88, 47 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate is sourced from PubChem (CID 174213903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).