EU9
Summary
| Name: | [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium |
| Formula: | C21 H26 N7 O7 S |
| Formal charge: | 1 |
| Formula weight: | 520.539 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | UTGYKEAAXXLVQJ-OUPAZNFWSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O |
