dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane

C82H137Li2N5O5-4 — CID 162361197

IUPACdilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane
SMILES[CH2-]CCCCC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)OC)c1.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]C[CH2-].[Li+].[Li+]
InChIInChI=1S/C25H32N5O5.3C18H33.C3H6.2Li/c1-4-6-8-12-19(31)26-22-21-23(29-24(28-22)35-13-7-5-2)30(25(33)27-21)16-18-11-9-10-17(14-18)15-20(32)34-3;3*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-2;;/h9-11,14H,1,4-8,12-13,15-16H2,2-3H3,(H,27,33)(H,26,28,29,31);3*12,14,17-18H,1,3-11,13,15-16H2,2H3;1-3H2;;/q4*-1;-2;2*+1/b;3*14-12-,18-17-;;;
InChIKeyFEJJKBURDCGSBL-VFBYMQCUSA-N
MW1286.91 g/mol
LogP18.35
Rot. Bonds52

About dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane

dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane (PubChem CID 162361197) has the molecular formula C82H137Li2N5O5-4 and a molecular weight of 1286.91 g/mol. Its IUPAC name is dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane.

Molecular Properties

Compound Namedilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane
PubChem CID162361197
Molecular FormulaC82H137Li2N5O5-4
Molecular Weight1286.91 g/mol
Exact Mass1286.10
IUPAC Namedilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane
SMILES[CH2-]CCCCC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)OC)c1.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]C[CH2-].[Li+].[Li+]
InChIInChI=1S/C25H32N5O5.3C18H33.C3H6.2Li/c1-4-6-8-12-19(31)26-22-21-23(29-24(28-22)35-13-7-5-2)30(25(33)27-21)16-18-11-9-10-17(14-18)15-20(32)34-3;3*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-2;;/h9-11,14H,1,4-8,12-13,15-16H2,2-3H3,(H,27,33)(H,26,28,29,31);3*12,14,17-18H,1,3-11,13,15-16H2,2H3;1-3H2;;/q4*-1;-2;2*+1/b;3*14-12-,18-17-;;;
InChIKeyFEJJKBURDCGSBL-VFBYMQCUSA-N
XLogP18.35
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.91
LogP ≤ 518.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane with MolForge

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Related Compounds

N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
CID 24962064
[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
methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
CID 16660915
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
CID 11706932
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693

Frequently Asked Questions

What is the IUPAC name of dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane?
The IUPAC name of dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane (CID 162361197) is dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane.
What is the SMILES notation for dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane?
The canonical SMILES for dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane is [CH2-]CCCCC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)OC)c1.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]CCCCCCC/C=C\C/C=C\CCCCC.[CH2-]C[CH2-].[Li+].[Li+].
What is the InChIKey of dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane?
The InChIKey is FEJJKBURDCGSBL-VFBYMQCUSA-N. The full InChI is InChI=1S/C25H32N5O5.3C18H33.C3H6.2Li/c1-4-6-8-12-19(31)26-22-21-23(29-24(28-22)35-13-7-5-2)30(25(33)27-21)16-18-11-9-10-17(14-18)15-20(32)34-3;3*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-2;;/h9-11,14H,1,4-8,12-13,15-16H2,2-3H3,(H,27,33)(H,26,28,29,31);3*12,14,17-18H,1,3-11,13,15-16H2,2H3;1-3H2;;/q4*-1;-2;2*+1/b;3*14-12-,18-17-;;;.
What are the key properties of dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane?
dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane has a molecular weight of 1286.91 g/mol, XLogP of 18.35, 52 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;methyl 2-[3-[[2-butoxy-6-(hexanoylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate;tris((6Z,9Z)-octadeca-6,9-diene);propane is sourced from PubChem (CID 162361197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).