OVL
Summary
| Name: | (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione |
| Formula: | C29 H36 N14 O8 |
| Formal charge: | 0 |
| Formula weight: | 708.685 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36N14O8/c30-23-17-25(37-10-35-23)42(12-39-17)27-21(47)20(46)14(51-27)8-41-6-1-3-15-40-18-24(31)36-11-38-26(18)43(15)28-22(48)19(45)13(50-28)7-34-29(49)33-5-2-4-32-16(44)9-41/h10-14,19-22,27-28,45-48H,2,4-9H2,(H,32,44)(H2,30,35,37)(H2,31,36,38)(H2,33,34,49)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | JUVLXNMEOQXWRD-CGZJSAOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)NCCCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]([C@@H]([C@H](O7)CNC(=O)NCCCNC(=O)C4)O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNC(=O)NCCCNC(=O)C4)O)O)N)O)O)N |
