BST
Summary
| Name: | 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID |
| Synonyms: | TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S |
| Formula: | C17 H28 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 440.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-4-amino-1-[4-({(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl}amino)-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl]-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3,6-dihydro-2H-pyran-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(O)(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=C[C@@](N)(O)NC2=O)C(N)=N |
| SMILES | CACTVS | 3.341 | CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=C[C](N)(O)NC2=O)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | MVFPGTZTOAHVBP-HXYLPHSESA-N |
