V12
Summary
| Name: | 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE |
| Formula: | C18 H20 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 400.389 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-[(1H-benzimidazol-2-ylacetyl)amino]-5'-deoxycytidine |
| OpenEye OEToolkits | 1.5.0 | N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-2-(1H-benzimidazol-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n3)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)[nH]c(n2)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | MMCWRTZSCVUETH-GAEVZRCVSA-N |
