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

C40H48N5O21P3S-4 — CID 161381785

IUPAC1-[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
SMILESCC[n+]1cc(C(=O)OC)ccc1C=CC=C1N(CCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C3O)c(=O)[nH]c2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C40H52N5O21P3S/c1-5-43-22-26(38(50)62-4)15-16-27(43)12-9-13-32-40(2,3)29-21-28(70(59,60)61)17-18-30(29)44(32)20-8-6-7-14-33(46)41-19-10-11-25-23-45(39(51)42-36(25)49)37-35(48)34(47)31(64-37)24-63-68(55,56)66-69(57,58)65-67(52,53)54/h9-13,15-18,21-23,31,34-35,37,47-48H,5-8,14,19-20,24H2,1-4H3,(H6-,41,42,46,49,51,52,53,54,55,56,57,58,59,60,61)/p-4/b11-10+
InChIKeyVRUWTTAPJJHCSN-ZHACJKMWSA-J
MW1059.83 g/mol
LogP-0.95
Rot. Bonds22

About 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

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 (PubChem CID 161381785) has the molecular formula C40H48N5O21P3S-4 and a molecular weight of 1059.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161381785
Molecular FormulaC40H48N5O21P3S-4
Molecular Weight1059.83 g/mol
Exact Mass1059.18
IUPAC Name1-[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
SMILESCC[n+]1cc(C(=O)OC)ccc1C=CC=C1N(CCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C3O)c(=O)[nH]c2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C40H52N5O21P3S/c1-5-43-22-26(38(50)62-4)15-16-27(43)12-9-13-32-40(2,3)29-21-28(70(59,60)61)17-18-30(29)44(32)20-8-6-7-14-33(46)41-19-10-11-25-23-45(39(51)42-36(25)49)37-35(48)34(47)31(64-37)24-63-68(55,56)66-69(57,58)65-67(52,53)54/h9-13,15-18,21-23,31,34-35,37,47-48H,5-8,14,19-20,24H2,1-4H3,(H6-,41,42,46,49,51,52,53,54,55,56,57,58,59,60,61)/p-4/b11-10+
InChIKeyVRUWTTAPJJHCSN-ZHACJKMWSA-J
XLogP-0.95
TPSA395.41 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.83
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
[[[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
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
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 73175578
tetrasodium;[[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171042849
tetralithium;[[[3,4-dihydroxy-5-(5-methoxycarbonyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323135
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
tetralithium;[[[3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323127
[[(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
[[[5-[5-[(E)-3-[(1-amino-5-sulfanylpentylidene)amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate
CID 23589077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[n+]1cc(C(=O)OC)ccc1C=CC=C1N(CCCCCC(=O)NC/C=C/c2cn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C3O)c(=O)[nH]c2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is VRUWTTAPJJHCSN-ZHACJKMWSA-J. The full InChI is InChI=1S/C40H52N5O21P3S/c1-5-43-22-26(38(50)62-4)15-16-27(43)12-9-13-32-40(2,3)29-21-28(70(59,60)61)17-18-30(29)44(32)20-8-6-7-14-33(46)41-19-10-11-25-23-45(39(51)42-36(25)49)37-35(48)34(47)31(64-37)24-63-68(55,56)66-69(57,58)65-67(52,53)54/h9-13,15-18,21-23,31,34-35,37,47-48H,5-8,14,19-20,24H2,1-4H3,(H6-,41,42,46,49,51,52,53,54,55,56,57,58,59,60,61)/p-4/b11-10+.
What are the key properties of 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?
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 has a molecular weight of 1059.83 g/mol, XLogP of -0.95, 22 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161381785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).