TT
Summary
| Name: | [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C21 H29 N4 O13 P |
| Formal charge: | 0 |
| Formula weight: | 576.448 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C |
| SMILES | CACTVS | 3.341 | C[C]12[CH]3[CH]4N([CH]5C[CH](OCOC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)OCOC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OCOCC6C(CC(N3C(=O)NC2=O)O6)O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | OEDVFXVLZFMULF-LLNRWBJTSA-N |
