C2I
Summary
| Name: | 9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one |
| Formula: | C20 H22 N8 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 660.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{S},17~{R},18~{S})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8+,11-,12-,13-,14-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | VFTRASQVWRBMKD-PHSICLOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O |
