(L-firefly luciferyl)adenylate

Chemical Formula:

C₂₁H₁₉N₇O₉PS₂

Molecular Weight:

608.516 Daltons

Monoisotopic Mass:

609.0501531673 Daltons

SMILES:

C(C3(C(C(C(N2(C1(=C(C(=NC=N1)N)N=C2)))O3)O)O))OP(OC(=O)C4(CSC(=N4)C5(=NC6(=CC=C(O)C=C(S5)6))))([O-])=O

InChI:

1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/p-1/t10-,11+,14+,15+,20+/m0/s1

InChIKey:

DVLIEEOCYVGZDS-GAWQNOGWSA-M

Databases

MetaCyc: CPD-20208

PubChem (CID): 129320275 137229812