78G
Summary
| Name: | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium |
| Formula: | C22 H33 N10 O7 |
| Formal charge: | 1 |
| Formula weight: | 549.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H32N10O7/c1-38-10-31-7-11(17(24)29-22(31)37)6-30(4-2-12(23)21(35)36)5-3-13-15(33)16(34)20(39-13)32-9-28-14-18(25)26-8-27-19(14)32/h7-9,12-13,15-16,20,33-34H,2-6,10,23H2,1H3,(H,35,36)(H2,24,29,37)(H2,25,26,27)/p+1/t12-,13+,15+,16+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | GZMYJIXALPWXCM-WUMBASEESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COCN1C=C(C[NH+](CC[C@H](N)C(O)=O)CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
| SMILES | CACTVS | 3.385 | COCN1C=C(C[NH+](CC[CH](N)C(O)=O)CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | COCN1C=C(C(=NC1=O)N)C[NH+](CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | COCN1C=C(C(=NC1=O)N)C[NH+](CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N |
