NJS

Summary

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
OpenEye OEToolkits	2.0.7	(~{Z})-4-[2-[[(1~{S})-3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]-1-oxidanyl-propyl]amino]ethylsulfanyl]-2-methyl-4-oxidanylidene-but-2-enoic acid

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1
InChIKey	InChI	1.03	SJCVDYMGDNNJTF-BIBYKGKUSA-N
SMILES_CANONICAL	CACTVS	3.385	C/C(=C/C(=O)SCCN[C@@H](O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O
SMILES	CACTVS	3.385	CC(=CC(=O)SCCN[CH](O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C/C(=C/C(=O)SCCN[C@H](CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)/C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=CC(=O)SCCNC(CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)C(=O)O