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Chemical structure of Herbicidin A

GC18796

Herbicidin A

Also known as methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

Herbicidin A is an adenine nucleoside antibiotic originally isolated from S

ChemicalCAS55353-31-6MW551.5FormulaC23H29N5O11
CAS number
55353-31-6
Molecular weight
551.5
Formula
C23H29N5O11
Solubility
DMF： Soluble,DMSO： Soluble,Ethanol： Soluble,Methanol： Soluble
InChIKey
LOWKANMKNQBRPJ-MRAUHCMASA-N
Catalogue number
GC18796
Brand
GLPBIO
Computed properties PubChem CID 6441694 · XLogP -1.8 · TPSA 220 Ų · H-bond donors 4
XLogP
-1.8
TPSA
220 Ų
H-bond donors
4
H-bond acceptors
15
Rotatable bonds
8
Heavy atoms
39

SMILES C/C=C(\CO)/C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@]1(O[C@H]3[C@@H](C2)O[C@H]([C@@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O

Computed descriptors from PubChem (CID 6441694), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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