BLO
Summary
| Name: | 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-ENOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE |
| Synonyms: | DEAMINOHYDROXY BLASTICIDIN-S |
| Formula: | C17 H25 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 423.424 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[4-({(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl}amino)-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl]-4-hydroxypyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-(4-hydroxy-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(O)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=CC(=NC2=O)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=CC(=NC2=O)O)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)N(C)CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9-,10-,13+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | REIIQZAQCCFGIJ-ZNIXKSQXSA-N |
