1-(5-O-phospho-β-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium-3-carbonyl adenylate

Chemical Formula:

C₂₂H₂₄N₆O₁₆P₂S

Molecular Weight:

722.47 Daltons

Monoisotopic Mass:

725.0679475615 Daltons

SMILES:

C4(C(=CC(C(OP(OCC3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))([O-])=O)=O)=C[N+]=4C5(OC(COP([O-])(=O)[O-])C(O)C(O)5))C(S)=O)

InChI:

1S/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

InChIKey:

BXFOCKPGPXKYAL-HISDBWNOSA-L

Databases

MetaCyc: CPD-20515

PubChem (CID): 131841461