N-(purine-6-ylcarbamoyl)-L-threonine ribonucleoside 5'-phosphate

barium(2+);[(2R,3S,4R,5R)-5-[6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Also Known As: pt(6)A|N-((9-beta-Ribofuranosyl-9H-purin-6-yl)carbamoyl)threonine|Aziridine, 1,1'-(methylphosphinylidene)bis-|N-(Purine-6-ylcarbamoyl)-L-threonine ribonucleoside 5'-phosphate|barium(2+);[(2R,3S,4R,5R)-5-[6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate|barium(2+); [(2R,3S,4R,5R)-5-[6-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate|barium{(2r,3s,4r,5r)-5-[6-({[(1s,2r)-1-carboxy-2-hydroxypropyl]carbamoyl}amino)-9h-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl phosphate(non-preferred name)|L-Threonine, N-(((9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl)amino)carbonyl)-, barium salt (1:1)

Molecular Formula	C15H19BaN6O11P
Molecular Weight	627.9902 g/mol
LogP	-4.1345
Topological Polar Surface Area	264.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	14
Rotatable Bonds	7
Exact Mass	627.9902
Monoisotopic Mass	627.9902
Heavy Atoms	34
Complexity	761.0

Chemical Identifiers

CAS Number	5447-80-3
SMILES	C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)O.[Ba+2]
InChIKey	HLGVAXXBQFYEKD-AYDKGABZSA-L