Molecule ID: 72476

IUPAC Name: 1-[(2R,3R,4S,5R)-5-[(S)-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

Description: The molecule is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide.

SMILES: N=C(O)OC[C@H](O)[C@@H](O)[C@H](N)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(O)nc2=O)[C@H](O)[C@@H]1O

SELFIES: [N][=C][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][Ring1][#Branch2][=O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]

InChI: InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 322.0 Ų
- LogP: -7.5