bis([[(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;styrene;chloride

C67H81ClN18O28P4 — CID 131723640

IUPACbis([[(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;styrene;chloride
SMILESC=Cc1ccccc1.C=Cc1ncc[nH]1.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.[Cl-]
InChIInChI=1S/2C21H27N7O14P2.C12H13N2.C8H8.C5H6N2.ClH/c2*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;1-2-5-6-3-4-7-5;/h2*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;2-4H,1H2,(H,6,7);1H/q;;+1;;;/p-1/t2*10-,11-,13-,14-,15-,16-,20-,21-;;;;/m11..../s1
InChIKeyPREPDQQLIUPHCO-SKLUBWLESA-M
MW1745.83 g/mol
LogP-4.99
Rot. Bonds27

About bis([[(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;styrene;chloride

bis([[(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;styrene;chloride (PubChem CID 131723640) has the molecular formula C67H81ClN18O28P4 and a molecular weight of 1745.83 g/mol. Its IUPAC name is bis([[(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;styrene;chloride.

Molecular Properties

Compound Namebis([[(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;styrene;chloride
PubChem CID131723640
Molecular FormulaC67H81ClN18O28P4
Molecular Weight1745.83 g/mol
Exact Mass1744.41
IUPAC Namebis([[(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;styrene;chloride
SMILESC=Cc1ccccc1.C=Cc1ncc[nH]1.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.[Cl-]
InChIInChI=1S/2C21H27N7O14P2.C12H13N2.C8H8.C5H6N2.ClH/c2*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;1-2-5-6-3-4-7-5;/h2*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;2-4H,1H2,(H,6,7);1H/q;;+1;;;/p-1/t2*10-,11-,13-,14-,15-,16-,20-,21-;;;;/m11..../s1
InChIKeyPREPDQQLIUPHCO-SKLUBWLESA-M
XLogP-4.99
TPSA679.67 Ų
H-Bond Donors15
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.83
LogP ≤ 5-4.99
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze bis([[(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;styrene;chloride 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
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(4S)-3-carbamoyl-4-(pyridin-4-ylcarbonyl)-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
CID 449263
Nicotinamide Adenine Dinucleotide Phosphate
CID 15938972
Isonicotinoyl-NAD+
CID 5289619

Frequently Asked Questions

What is the IUPAC name of bis([[(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;styrene;chloride?
The IUPAC name of bis([[(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;styrene;chloride (CID 131723640) is bis([[(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;styrene;chloride.
What is the SMILES notation for bis([[(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;styrene;chloride?
The canonical SMILES for bis([[(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;styrene;chloride is C=Cc1ccccc1.C=Cc1ncc[nH]1.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.[Cl-].
What is the InChIKey of bis([[(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;styrene;chloride?
The InChIKey is PREPDQQLIUPHCO-SKLUBWLESA-M. The full InChI is InChI=1S/2C21H27N7O14P2.C12H13N2.C8H8.C5H6N2.ClH/c2*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;1-2-5-6-3-4-7-5;/h2*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;2-4H,1H2,(H,6,7);1H/q;;+1;;;/p-1/t2*10-,11-,13-,14-,15-,16-,20-,21-;;;;/m11..../s1.
What are the key properties of bis([[(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;styrene;chloride?
bis([[(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;styrene;chloride has a molecular weight of 1745.83 g/mol, XLogP of -4.99, 27 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis([[(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;styrene;chloride is sourced from PubChem (CID 131723640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).