67D
Summary
| Name: | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine |
| Formula: | C23 H23 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 541.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4c(c3n(ccn3)cn4)nc5)C(C6O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | QPCNFYXTDYZQFI-UGTJMOTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O |
