A1DCH
Summary
| Name: | pyridinium-3,5-bisthiocarboxylic acid adenine dinucleotide |
| Formula: | C22 H29 N6 O15 P2 S2 |
| Formal charge: | 1 |
| Formula weight: | 743.574 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4S)-5-(6-amino-9H-purin-9-yl)-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3,5-bis(sulfanylcarbonyl)pyridin-1-ium (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{S})-5-(6-aminopurin-9-yl)-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioic S-acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1ncnc2c1ncn2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC([n+]2cc(cc(c2)C(=O)S)C(=O)S)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C22H28N6O15P2S2/c23-18-14-19(25-7-24-18)28(8-26-14)4-11(29)15(31)12(30)5-40-44(36,37)43-45(38,39)41-6-13-16(32)17(33)20(42-13)27-2-9(21(34)46)1-10(3-27)22(35)47/h1-3,7-8,11-13,15-17,20,29-33H,4-6H2,(H5-,23,24,25,34,35,36,37,38,39,46,47)/p+1/t11-,12+,13+,15-,16+,17+,20+/m0/s1 |
| InChIKey | InChI | 1.06 | FPJAMMGMDPXFRV-UTTBTQDYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]4cc(cc(c4)C(S)=O)C(S)=O)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)[n+]4cc(cc(c4)C(S)=O)C(S)=O)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](Cn3cnc4c3ncnc4N)O)O)O)O)O)C(=O)S |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(C(C(Cn3cnc4c3ncnc4N)O)O)O)O)O)C(=O)S |
