TAD

BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE

Created:	1999-07-08
Last modified:	2011-06-04

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6 entries where TAD is found as a standalone ligand1 entries where TAD is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	10
Bond Count	74
Aromatic Bond Count	15

2D diagram of TAD

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Chemical Component Summary
Name	BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-thiazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid
Formula	C₂₀ H₂₇ N₇ O₁₃ P₂ S
Molecular Weight	667.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
SMILES	CACTVS	3.341	NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
Canonical SMILES	CACTVS	3.341	NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKey	InChI	1.03	CRWWKLKZKYLFQV-HVIRUEHBSA-N

Related Resource References

Resource Name	Reference
PubChem	128225

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