IUPAC name
5-(2-amino-5-O-carbamoyl-2-deoxy-L-xylonamido)-1-(5-carboxy-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-1,5-dideoxy-β-D-allofuranuronic acid
SMILES
c1c(c(nc(=O)n1[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H](COC(=O)N)O)O)N)O1)O)O)O)C(=O)O
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
polyoxorim
IUPAC name
5-(2-amino-5-O-carbamoyl-2-deoxy-L-xylonamido)-1-(5-carboxy-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-1,5-dideoxy-β-D-allofuranuronic acid
SMILES
c1c(c(nc(=O)n1[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H](COC(=O)N)O)O)N)O1)O)O)O)C(=O)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-/m1/s1
FORMULA
C17H23N5O14
Common name
polyoxorim
IUPAC name
5-(2-amino-5-O-carbamoyl-2-deoxy-L-xylonamido)-1-(5-carboxy-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-1,5-dideoxy-β-D-allofuranuronic acid
Molecular weight
521.390
clogP
-5.034
clogS
4.801
HBond Acceptor
16
HBond Donor
12
Total Polar Surface Area
331.79
Number of Rings
2
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00059 | (3S,4R)-tetrahydrofuran-3,4-diol |
|
O1CC(C(C1)O)O | 0.0048 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00214 | (2R)-propane-1,2-diol |
|
CC(CO)O | 0.0100 |
| FDBF00692 | methyl carbamate |
|
O(C(=O)N)C | 0.0117 |
