CJ1
Summary
Name: | 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol |
Formula: | C11 H14 N3 O8 P |
Formal charge: | 0 |
Formula weight: | 347.218 Da |
Component type: | DNA linking |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol |
OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O |
InChI | InChI | 1.03 | InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1 |
InChIKey | InChI | 1.03 | KGLSEDQJBHBOAW-XLPZGREQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3c(O)nc(O)nc23 |
SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3c(O)nc(O)nc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cn(c2c1c(nc(n2)O)O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cn(c2c1c(nc(n2)O)O)C3CC(C(O3)COP(=O)(O)O)O |