[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

C56H91N6O12P — CID 58040642

IUPAC[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C56H91N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(63)73-50(74-49(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)45-72-75(67,68)71-41-40-58-54(65)47-38-36-46(37-39-47)44-62-53-51(59-56(62)66)52(57)60-55(61-53)70-43-42-69-3/h18-21,36-39,50H,4-17,22-35,40-45H2,1-3H3,(H,58,65)(H,59,66)(H,67,68)(H2,57,60,61)/b20-18-,21-19-
InChIKeyZJHGXBFHHKWELM-AUYXYSRISA-N
MW1071.35 g/mol
LogP12.13
Rot. Bonds46

About [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

[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 (PubChem CID 58040642) has the molecular formula C56H91N6O12P and a molecular weight of 1071.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58040642
Molecular FormulaC56H91N6O12P
Molecular Weight1071.35 g/mol
Exact Mass1070.64
IUPAC Name[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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C56H91N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(63)73-50(74-49(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)45-72-75(67,68)71-41-40-58-54(65)47-38-36-46(37-39-47)44-62-53-51(59-56(62)66)52(57)60-55(61-53)70-43-42-69-3/h18-21,36-39,50H,4-17,22-35,40-45H2,1-3H3,(H,58,65)(H,59,66)(H,67,68)(H2,57,60,61)/b20-18-,21-19-
InChIKeyZJHGXBFHHKWELM-AUYXYSRISA-N
XLogP12.13
TPSA245.51 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds46
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.35
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(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
2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate
CID 123453355
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
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
CID 139570583
[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 78321084
[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373771
(2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 170358989
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCC/C=C\CCCCCCCC(=O)OC(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 [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?
The InChIKey is ZJHGXBFHHKWELM-AUYXYSRISA-N. The full InChI is InChI=1S/C56H91N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(63)73-50(74-49(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)45-72-75(67,68)71-41-40-58-54(65)47-38-36-46(37-39-47)44-62-53-51(59-56(62)66)52(57)60-55(61-53)70-43-42-69-3/h18-21,36-39,50H,4-17,22-35,40-45H2,1-3H3,(H,58,65)(H,59,66)(H,67,68)(H2,57,60,61)/b20-18-,21-19-.
What are the key properties of [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?
[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 has a molecular weight of 1071.35 g/mol, XLogP of 12.13, 46 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58040642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).