KWF
Summary
| Name: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
| Synonyms: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
| Formula: | C37 H35 N9 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 875.674 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H35N9O13P2/c38-31-25-22(19-8-5-18(6-9-19)21-10-7-17-3-1-2-4-20(17)11-21)12-45(32(25)41-15-40-31)35-28(48)29-24(57-35)14-55-61(52,53)59-30-27(47)23(13-54-60(50,51)58-29)56-36(30)46-16-42-26-33(46)43-37(39)44-34(26)49/h1-12,15-16,23-24,27-30,35-36,47-48H,13-14H2,(H,50,51)(H,52,53)(H2,38,40,41)(H3,39,43,44,49)/t23-,24-,27-,28-,29-,30-,35-,36-/m1/s1 |
| InChIKey | InChI | 1.06 | GFAYSQUXBCIDJM-NXVDNDCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn5)N)[C@H]6[C@@H]([C@H]7[C@H](O6)COP(=O)(O[C@@H]8[C@@H]([C@@H](COP(=O)(O7)O)O[C@H]8n9cnc1c9NC(=NC1=O)N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn5)N)C6C(C7C(O6)COP(=O)(OC8C(C(COP(=O)(O7)O)OC8n9cnc1c9NC(=NC1=O)N)O)O)O |
