Structural Complex
Chemical ID: A1DCH
IUPAC Name: pyridinium-3,5-bisthiocarboxylic acid adenine dinucleotide
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OCCCCCn1cnc2cncnc21)O[PH](=O)OC[C@@H]1CC[C@H]([n+]2ccccc2)O1
InChI: InChI=1S/C20H28N5O6P2/c26-32(28-12-6-2-5-11-25-16-23-18-13-21-15-22-20(18)25)31-33(27)29-14-17-7-8-19(30-17)24-9-3-1-4-10-24/h1,3-4,9-10,13,15-17,19,32-33H,2,5-8,11-12,14H2/q+1/t17-,19+/m0/s1
InChI Key: AYJVOLVQUVZSCV-PKOBYXMFSA-N
Physiochemical Descriptor:
Formula: C22 H29 N6 O15 P2 S2
Molecular weight: 743.574
Hydrogen Bond Acceptor: 22
Hydrogen Bond Donor: 10
Rotatable Bonds: 23
Heavy Atoms: 47
Systematic name
Program Version Descriptor
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
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