9'-deoxy-8'-oxoherbicidin B

AlkaPlorer ID: AK040763

Synonym: None

IUPAC Name: methyl (1R,3S,4R,5R,7R,9R,11S)-5-(6-aminopurin-9-yl)-1-hydroxy-4-methoxy-13-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

Structure

SMILES: COC(=O)[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](OC)[C@H](N4C=NC5=C(N)N=CN=C54)O[C@@H]3C[C@H]2O1

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InChI: InChI=1S/C18H21N5O8/c1-27-13-12-7(30-16(13)23-6-22-11-14(19)20-5-21-15(11)23)4-10-18(26,31-12)9(24)3-8(29-10)17(25)28-2/h5-8,10,12-13,16,26H,3-4H2,1-2H3,(H2,19,20,21)/t7-,8+,10-,12+,13-,16-,18+/m1/s1

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InChIKey: DVKNAPSPUAABNS-SOUYVPNJSA-N

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Properties Information

Molecule Weight: 435.3930000000002

TPSA: 170.14

MolLogP: -1.301999999999998

Number of H-Donors: 2

Number of H-Acceptors: 13

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information