[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C57H93N6O12P — CID 171713600

IUPAC[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C57H93N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(64)72-45-49(75-51(65)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-74-76(68,69)73-41-40-59-55(66)48-38-36-47(37-39-48)44-63-54-52(60-57(63)67)53(58)61-56(62-54)71-43-42-70-3/h18-21,36-39,49H,4-17,22-35,40-46H2,1-3H3,(H,59,66)(H,60,67)(H,68,69)(H2,58,61,62)/b20-18+,21-19+/t49-/m1/s1
InChIKeyNFNAPLYFBJBKSH-JOVDTGHMSA-N
MW1085.37 g/mol
LogP12.17
Rot. Bonds47

About [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 171713600) has the molecular formula C57H93N6O12P and a molecular weight of 1085.37 g/mol. Its IUPAC name is [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
PubChem CID171713600
Molecular FormulaC57H93N6O12P
Molecular Weight1085.37 g/mol
Exact Mass1084.66
IUPAC Name[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C57H93N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(64)72-45-49(75-51(65)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-74-76(68,69)73-41-40-59-55(66)48-38-36-47(37-39-48)44-63-54-52(60-57(63)67)53(58)61-56(62-54)71-43-42-70-3/h18-21,36-39,49H,4-17,22-35,40-46H2,1-3H3,(H,59,66)(H,60,67)(H,68,69)(H2,58,61,62)/b20-18+,21-19+/t49-/m1/s1
InChIKeyNFNAPLYFBJBKSH-JOVDTGHMSA-N
XLogP12.17
TPSA245.51 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.37
LogP ≤ 512.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

Analyze [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate with MolForge

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Related Compounds

[2-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-1-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
CID 58040642
2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate
CID 123453355
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 99647627
[(2R)-3-[hydroxy-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoylamino]ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 177115609
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate
CID 131820844
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-icos-11-enoate
CID 131820420
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 131820441
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate
CID 131820404
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131820084

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The IUPAC name of [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 171713600) is [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The canonical SMILES for [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The InChIKey is NFNAPLYFBJBKSH-JOVDTGHMSA-N. The full InChI is InChI=1S/C57H93N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(64)72-45-49(75-51(65)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-74-76(68,69)73-41-40-59-55(66)48-38-36-47(37-39-48)44-63-54-52(60-57(63)67)53(58)61-56(62-54)71-43-42-70-3/h18-21,36-39,49H,4-17,22-35,40-46H2,1-3H3,(H,59,66)(H,60,67)(H,68,69)(H2,58,61,62)/b20-18+,21-19+/t49-/m1/s1.
What are the key properties of [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 1085.37 g/mol, XLogP of 12.17, 47 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 171713600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).