6MI
Summary
| Name: | 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE |
| Formula: | C12 H16 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 389.258 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-6-methylpteridine-4,7(1H,8H)-dione |
| OpenEye OEToolkits | 1.5.0 | [(5R)-5-(2-amino-6-methyl-4,7-dioxo-1H-pteridin-8-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N=C(N)NC=1N(C(=O)C(=NC=12)C)C3OC(C(O)C3)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=NC2=C(NC(=NC2=O)N)N([C@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3)C1=O |
| SMILES | CACTVS | 3.341 | CC1=NC2=C(NC(=NC2=O)N)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=NC2=C(NC(=NC2=O)N)N(C1=O)[C@H]3CC(C(O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=NC2=C(NC(=NC2=O)N)N(C1=O)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | ZHNPRYPLFLWMLI-JXBXZBNISA-N |
