THX
Summary
| Name: | PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CA RBONYL]-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL ESTER |
| Synonyms: | CDPI3 |
| Formula: | C50 H53 N10 O12 P |
| Formal charge: | 0 |
| Formula weight: | 1016.989 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-{[6-({[6-({6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl}amino)hexyl]oxy}(hydroxy)phosphoryl]thymidine |
| OpenEye OEToolkits | 1.5.0 | 6-[[3-[[3-[(3-aminocarbonyl-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl)carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl]carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl]carbonylamino]hexyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)N%11c1c(c2cc(nc2cc1)C(=O)N%10c3c(c4cc(nc4cc3)C(=O)N9c5c(c6cc(nc6cc5)C(=O)NCCCCCCOP(=O)(O)OCC8OC(N7C(=O)NC(=O)C(=C7)C)CC8O)CC9)CC%10)CC%11 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OCCCCCCNC(=O)c3cc4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCCCCCCNC(=O)c3cc4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C50H53N10O12P/c1-26-24-60(50(67)56-45(26)62)44-23-42(61)43(72-44)25-71-73(68,69)70-19-5-3-2-4-15-52-46(63)36-20-30-27-12-16-57(39(27)9-6-33(30)53-36)47(64)37-21-31-28-13-17-58(40(28)10-7-34(31)54-37)48(65)38-22-32-29-14-18-59(49(51)66)41(29)11-8-35(32)55-38/h6-11,20-22,24,42-44,53-55,61H,2-5,12-19,23,25H2,1H3,(H2,51,66)(H,52,63)(H,68,69)(H,56,62,67)/t42-,43+,44+/m0/s1 |
| InChIKey | InChI | 1.03 | LIOBYMQDEBYUBC-HHWNUHTHSA-N |
