IUPAC name
1-(4-amino-1,2-dihydro-2-oxopyrimidin-1-yl)-4-[(S)-3-amino-5-(1-methylguanidino)valeramido]-1,2,3,4-tetradeoxy-β-D-erythro-hex-2-enopyranuronic acid
SMILES
CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@H](n2ccc(=N)nc2O)O[C@@H]1C(=O)O)N)C(=N)N
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
blasticidin-S
IUPAC name
1-(4-amino-1,2-dihydro-2-oxopyrimidin-1-yl)-4-[(S)-3-amino-5-(1-methylguanidino)valeramido]-1,2,3,4-tetradeoxy-β-D-erythro-hex-2-enopyranuronic acid
SMILES
CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@H](n2ccc(=N)nc2O)O[C@@H]1C(=O)O)N)C(=N)N
INCHI
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1
FORMULA
C17H26N8O5
Common name
blasticidin-S
IUPAC name
1-(4-amino-1,2-dihydro-2-oxopyrimidin-1-yl)-4-[(S)-3-amino-5-(1-methylguanidino)valeramido]-1,2,3,4-tetradeoxy-β-D-erythro-hex-2-enopyranuronic acid
Molecular weight
422.439
clogP
-2.495
clogS
0.873
HBond Acceptor
8
HBond Donor
9
Total Polar Surface Area
220.15
Number of Rings
2
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00001 | methanimidamide |
|
N=CN | 0.0062 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF06802 | 1,1-dimethylguanidine |
|
C(=N)(N)N(C)C | 0.0003 |
| FDBF06804 | 1-ethyl-1-methylguanidine |
|
C(=N)(N)N(C)CC | 0.0003 |
| FDBF06806 | (S)-3,6-dihydro-2H-pyran-2-carboxylic acid |
|
C1[C@H](OCC=C1)C(=O)O | 0.0003 |
