A1CDW
Summary
| Name: | pentostatin 5'-phosphate |
| Synonyms: | (8S)-3-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol 2'-deoxycoformycin 5'-phosphate |
| Formula: | C11 H17 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 348.249 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},5~{R})-3-oxidanyl-5-[(8~{R})-8-oxidanyl-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=CNCC2O |
| InChI | InChI | 1.06 | InChI=1S/C11H17N4O7P/c16-6-1-9(22-8(6)3-21-23(18,19)20)15-5-14-10-7(17)2-12-4-13-11(10)15/h4-9,16-17H,1-3H2,(H,12,13)(H2,18,19,20)/t6-,7+,8+,9+/m0/s1 |
| InChIKey | InChI | 1.06 | NZYBWACXTRESTQ-JQCXWYLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3[C@H](O)CNC=Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3[CH](O)CNC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC[C@H]2O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNCC2O |
