94O
Summary
| Name: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione |
| Formula: | C19 H16 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 445.319 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-[6,17-bis(oxidanylidene)-5,7,9-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3,7,9,11(16),12,14-heptaen-5-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(O)(OCC1C(CC(O1)N5C(=O)N=C2C(C=C4C(=N2)c3ccccc3C4=O)=C5)O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H16N3O8P/c23-13-6-15(30-14(13)8-29-31(26,27)28)22-7-9-5-12-16(20-18(9)21-19(22)25)10-3-1-2-4-11(10)17(12)24/h1-5,7,13-15,23H,6,8H2,(H2,26,27,28)/t13-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | WDLPMEJMNGIHMS-RRFJBIMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=C4C(=O)c5ccccc5C4=NC3=NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3C=C4C(=O)c5ccccc5C4=NC3=NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)C5CC(C(O5)COP(=O)(O)O)O |
