for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | [H+].[H+].[H+].[H+].CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)OC6=CC=C(C=C6)CC(C(=O)[O-])NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)[O-])C |
|---|---|
| IUPAC Name | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-y |
| InChIKey | PDXNSXLPXJFETD-DYVQZXGMSA-N |
| INCHI | 1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18- |
| Isomeric SMILES | [H+].[H+].[H+].[H+].CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)[O-])NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)[O-])C |
| PubChem CID | 166636641 |
| Molecular Weight | 1326.5 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Hippuric acids N-acyl-alpha amino acids Pterins and derivatives Phenylpropanoic acids Amphetamines and derivatives Aminobenzamides 3-alkylindoles 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Aniline and substituted anilines Tertiary alkylarylamines Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Aminopyrimidines and derivatives Pyrimidones Primary aromatic amines Pyrazines Organosulfonic acids Alkanesulfonic acids Sulfonyls Vinylogous amides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Enamines Azacyclic compounds Carboxylic acids Organopnictogen compounds Hydrocarbon derivatives Organic salts Organic oxides Carbonyl compounds Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Pterin - 3-phenylpropanoic-acid - Amphetamine or derivatives - Aminobenzoic acid or derivatives - Pteridine - Aminobenzamide - 3-alkylindole - Benzoic acid or derivatives - Arylsulfonic acid or derivatives - Indole or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzamide - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Phenoxy compound - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Aralkylamine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Primary aromatic amine - Benzenoid - Pyrazine - Pyrimidine - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Heteroaromatic compound - Vinylogous amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Amino acid - Tertiary amine - Carboxamide group - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid - Azacycle - Enamine - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organosulfur compound - Primary amine - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
![(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-y](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/S/6/S671379.jpg)