Aureonuclemycin; 9'-Deoxy, 8'-ketone, 2'-Me ether, Me ester

AlkaPlorer ID: AK289771

Synonym: 9'-Deoxy-8-oxoherbicidin B, 3-Deoxy-4-ketoherbicidin B

IUPAC Name: methyl 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)C1CC(=O)C2(O)OC3C(CC2O1)OC(N1C=NC2=C(N)N=CN=C21)C3OC

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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)

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InChIKey: DVKNAPSPUAABNS-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 435.39300000000014

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