tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride

C95H119Cl2N27O43P6 — CID 131723642

IUPACtris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride
SMILESC=Cc1ccccc1.C=Cc1ncc[nH]1.C=Cn1cc[n+](CCO)c1.C=Cn1cc[n+](Cc2ccccc2)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Cl-].[Cl-]
InChIInChI=1S/3C21H27N7O14P2.C12H13N2.C8H8.C7H11N2O.C5H6N2.2ClH/c3*22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;1-2-13-8-9-14(11-13)10-12-6-4-3-5-7-12;1-2-8-6-4-3-5-7-8;1-2-8-3-4-9(7-8)5-6-10;1-2-5-6-3-4-7-5;;/h3*1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);2-9,11H,1,10H2;2-7H,1H2;2-4,7,10H,1,5-6H2;2-4H,1H2,(H,6,7);2*1H/q;;;+1;;+1;;;/p-2/t3*10-,11-,13-,14-,15-,16-,20-,21-;;;;;;/m111....../s1
InChIKeyLFITUYRWHHEOSE-VSKLVXMWSA-L
MW2583.89 g/mol
LogP-11.76
Rot. Bonds41

About tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride

tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride (PubChem CID 131723642) has the molecular formula C95H119Cl2N27O43P6 and a molecular weight of 2583.89 g/mol. Its IUPAC name is tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride.

Molecular Properties

Compound Nametris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride
PubChem CID131723642
Molecular FormulaC95H119Cl2N27O43P6
Molecular Weight2583.89 g/mol
Exact Mass2581.58
IUPAC Nametris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride
SMILESC=Cc1ccccc1.C=Cc1ncc[nH]1.C=Cn1cc[n+](CCO)c1.C=Cn1cc[n+](Cc2ccccc2)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Cl-].[Cl-]
InChIInChI=1S/3C21H27N7O14P2.C12H13N2.C8H8.C7H11N2O.C5H6N2.2ClH/c3*22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;1-2-13-8-9-14(11-13)10-12-6-4-3-5-7-12;1-2-8-6-4-3-5-7-8;1-2-8-3-4-9(7-8)5-6-10;1-2-5-6-3-4-7-5;;/h3*1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);2-9,11H,1,10H2;2-7H,1H2;2-4,7,10H,1,5-6H2;2-4H,1H2,(H,6,7);2*1H/q;;;+1;;+1;;;/p-2/t3*10-,11-,13-,14-,15-,16-,20-,21-;;;;;;/m111....../s1
InChIKeyLFITUYRWHHEOSE-VSKLVXMWSA-L
XLogP-11.76
TPSA1029.80 Ų
H-Bond Donors23
H-Bond Acceptors58
Rotatable Bonds41
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002583.89
LogP ≤ 5-11.76
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride with MolForge

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Related Compounds

Nadp
CID 5885
Nadide
CID 5892
NADP nicotinamide-adenine-dinucleotide phosphate
CID 5886
Nadide (JAN/USAN/INN)
CID 5893
beta-Nicotinamide adenine dinucleotide
CID 10897651
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
CID 57525501
Nadide phosphate monosodium
CID 5702267
Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt, ion(1-)
CID 15938971
CID 5288979
CID 5288979
Nicotinamide Adenine Dinucleotide Phosphate
CID 15938972
Isonicotinoyl-NAD+
CID 5289619
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 25162925

Frequently Asked Questions

What is the IUPAC name of tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride?
The IUPAC name of tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride (CID 131723642) is tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride.
What is the SMILES notation for tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride?
The canonical SMILES for tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride is C=Cc1ccccc1.C=Cc1ncc[nH]1.C=Cn1cc[n+](CCO)c1.C=Cn1cc[n+](Cc2ccccc2)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Cl-].[Cl-].
What is the InChIKey of tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride?
The InChIKey is LFITUYRWHHEOSE-VSKLVXMWSA-L. The full InChI is InChI=1S/3C21H27N7O14P2.C12H13N2.C8H8.C7H11N2O.C5H6N2.2ClH/c3*22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;1-2-13-8-9-14(11-13)10-12-6-4-3-5-7-12;1-2-8-6-4-3-5-7-8;1-2-8-3-4-9(7-8)5-6-10;1-2-5-6-3-4-7-5;;/h3*1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);2-9,11H,1,10H2;2-7H,1H2;2-4,7,10H,1,5-6H2;2-4H,1H2,(H,6,7);2*1H/q;;;+1;;+1;;;/p-2/t3*10-,11-,13-,14-,15-,16-,20-,21-;;;;;;/m111....../s1.
What are the key properties of tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride?
tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride has a molecular weight of 2583.89 g/mol, XLogP of -11.76, 41 rotatable bonds, 23 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for tris([[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate);1-benzyl-3-ethenylimidazol-1-ium;2-ethenyl-1H-imidazole;2-(3-ethenylimidazol-1-ium-1-yl)ethanol;styrene;dichloride is sourced from PubChem (CID 131723642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).