tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate

C51H66Li4N6O23P3S2+ — CID 159855648

IUPACtetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccccc3C2(C)CCC(=O)NCCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C3O)c(=O)[nH]c2=O)C(C)(CCCSOO[O-])c2cc(SOO[O-])ccc21.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C51H69N6O23P3S2.4Li/c1-5-55-38-19-13-12-18-36(38)51(4,42(55)21-10-7-9-20-41-50(3,26-16-30-84-77-75-64)37-31-35(85-78-76-65)23-24-39(37)56(41)6-2)27-25-44(59)52-28-14-8-11-22-43(58)53-29-15-17-34-32-57(49(63)54-47(34)62)48-46(61)45(60)40(74-48)33-73-82(69,70)80-83(71,72)79-81(66,67)68;;;;/h7,9-10,12-13,15,17-21,23-24,31-32,40,45-46,48,60-61H,5-6,8,11,14,16,22,25-30,33H2,1-4H3,(H8-,52,53,54,58,59,62,63,64,65,66,67,68,69,70,71,72);;;;/q;4*+1/p-3/b17-15+;;;;
InChIKeyCRQXWIKELDANIA-NQCWPLJXSA-K
MW1315.93 g/mol
LogP-9.41
Rot. Bonds34

About tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate

tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate (PubChem CID 159855648) has the molecular formula C51H66Li4N6O23P3S2+ and a molecular weight of 1315.93 g/mol. Its IUPAC name is tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate.

Molecular Properties

Compound Nametetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate
PubChem CID159855648
Molecular FormulaC51H66Li4N6O23P3S2+
Molecular Weight1315.93 g/mol
Exact Mass1315.35
IUPAC Nametetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccccc3C2(C)CCC(=O)NCCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C3O)c(=O)[nH]c2=O)C(C)(CCCSOO[O-])c2cc(SOO[O-])ccc21.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C51H69N6O23P3S2.4Li/c1-5-55-38-19-13-12-18-36(38)51(4,42(55)21-10-7-9-20-41-50(3,26-16-30-84-77-75-64)37-31-35(85-78-76-65)23-24-39(37)56(41)6-2)27-25-44(59)52-28-14-8-11-22-43(58)53-29-15-17-34-32-57(49(63)54-47(34)62)48-46(61)45(60)40(74-48)33-73-82(69,70)80-83(71,72)79-81(66,67)68;;;;/h7,9-10,12-13,15,17-21,23-24,31-32,40,45-46,48,60-61H,5-6,8,11,14,16,22,25-30,33H2,1-4H3,(H8-,52,53,54,58,59,62,63,64,65,66,67,68,69,70,71,72);;;;/q;4*+1/p-3/b17-15+;;;;
InChIKeyCRQXWIKELDANIA-NQCWPLJXSA-K
XLogP-9.41
TPSA417.52 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.93
LogP ≤ 5-9.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate with MolForge

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Related Compounds

bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate
CID 160710518
2-[3-[1-[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 171363548
2-[3-[1-[6-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 171337520
1-[6-[[(E)-3-[1-[3,4-dihydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 161381785
4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid
CID 123784045
1-[6-[[(E)-3-[1-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 161381786
[[[3,4-dihydroxy-5-[5-[3-[4-[6-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323276
[[(2R,3R,5R)-5-[5-[(E)-3-[6-[5-[(3aR,4R,6aS)-4-methyl-2-oxo-3,3a,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89330677
(2E)-2-[(2E,4E)-5-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 58852845
2-[[2-[(1E,3E,5E)-5-[5-bis(2-methoxy-2-oxoethoxy)phosphoryl-1-ethyl-3-methyl-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-yl]-(carboxymethoxy)phosphoryl]oxyacetic acid
CID 59360610
[(2E)-3-(5-carboxypentyl)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-[methoxy(oxido)phosphoryl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-5-yl]-methoxyphosphinate
CID 59360591
2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90802134

Frequently Asked Questions

What is the IUPAC name of tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate?
The IUPAC name of tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate (CID 159855648) is tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate.
What is the SMILES notation for tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate?
The canonical SMILES for tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate is CCN1C(=CC=CC=CC2=[N+](CC)c3ccccc3C2(C)CCC(=O)NCCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)C(O)C3O)c(=O)[nH]c2=O)C(C)(CCCSOO[O-])c2cc(SOO[O-])ccc21.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate?
The InChIKey is CRQXWIKELDANIA-NQCWPLJXSA-K. The full InChI is InChI=1S/C51H69N6O23P3S2.4Li/c1-5-55-38-19-13-12-18-36(38)51(4,42(55)21-10-7-9-20-41-50(3,26-16-30-84-77-75-64)37-31-35(85-78-76-65)23-24-39(37)56(41)6-2)27-25-44(59)52-28-14-8-11-22-43(58)53-29-15-17-34-32-57(49(63)54-47(34)62)48-46(61)45(60)40(74-48)33-73-82(69,70)80-83(71,72)79-81(66,67)68;;;;/h7,9-10,12-13,15,17-21,23-24,31-32,40,45-46,48,60-61H,5-6,8,11,14,16,22,25-30,33H2,1-4H3,(H8-,52,53,54,58,59,62,63,64,65,66,67,68,69,70,71,72);;;;/q;4*+1/p-3/b17-15+;;;;.
What are the key properties of tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate?
tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate has a molecular weight of 1315.93 g/mol, XLogP of -9.41, 34 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate is sourced from PubChem (CID 159855648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).