2LF
Summary
| Name: | (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate |
| Formula: | C10 H12 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 345.205 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)C4)N |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | WUVBJPHCDIFJHL-YELPUOMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc2C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=Nc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1[C@@H]([C@H]2[C@H](c3nc4c(n3[C@@H]1O2)N=C(NC4=O)N)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1C(C2C(c3nc4c(n3C1O2)N=C(NC4=O)N)OP(=O)(O)O)O |
