V5V
Summary
| Name: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name) |
| Formula: | C24 H26 F2 N10 O8 P2 S2 |
| Formal charge: | 0 |
| Formula weight: | 746.6 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O7)=O)F)ncn8 |
| InChI | InChI | 1.03 | InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1+/t11-,12-,13-,14-,17-,18-,23-,24-,45-,46+/m1/s1 |
| InChIKey | InChI | 1.03 | YQSAUMRQALUWNS-VUCARUFASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[C@@H]1[C@@H]2O[P@](S)(=O)OC[C@H]3O[C@@H]4[C@H](F)[C@@H]3O[P@@](S)(=O)OC[C@H]2O[C@H]1n5cnc6c(NC\C=C\CNc7ncnc8n4cnc78)ncnc56 |
| SMILES | CACTVS | 3.385 | F[CH]1[CH]2O[P](S)(=O)OC[CH]3O[CH]4[CH](F)[CH]3O[P](S)(=O)OC[CH]2O[CH]1n5cnc6c(NCC=CCNc7ncnc8n4cnc78)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c3c(n1)n(cn3)[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@](=O)(O[C@@H]6[C@@H](CO[P@@](=O)(O5)S)O[C@H]([C@@H]6F)n7cnc8c7ncnc8NC/C=C/CN2)S)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c3c(n1)n(cn3)C4C(C5C(O4)COP(=O)(OC6C(COP(=O)(O5)S)OC(C6F)n7cnc8c7ncnc8NCC=CCN2)S)F |
