3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate

[(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 6-(propanoylamino)hexanoate

Also Known As: 3'-Bis22ATP|3,3'-Dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate|[(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 6-(propanoylamino)hexanoate|[(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan

Molecular Formula	C38H61N12O21P3S2
Molecular Weight	1178.2728 g/mol
LogP	-7.0
Topological Polar Surface Area	515.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	29
Rotatable Bonds	31
Exact Mass	1178.2728
Monoisotopic Mass	1178.2728
Heavy Atoms	76
Complexity	2460.0

Chemical Identifiers

CAS Number	104693-47-2
SMILES	CCC(=O)NCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)N2C=NC3=C(N=CN(C32)SSN4C=NC(=C5C4N(C=N5)[C@@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCNC(=O)CC)O)N)N)CO
InChIKey	QUIKTLUMMZOFEM-AHPLQVIFSA-N