J1D
Summary
| Name: | 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine |
| Formula: | C23 H30 N12 O8 S |
| Formal charge: | 0 |
| Formula weight: | 634.625 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.7.6 | N-[2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfonyl]ethylamino]-2-oxidanylidene-ethyl]-2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(=O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | QCWCABDSXQYDST-GWKRVTOESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N |
| SMILES | CACTVS | 3.370 | CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C |
