GCK
Summary
| Name: | PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOOXAZIN-2-ONE]-5'-ESTER |
| Formula: | C18 H24 N6 O9 P |
| Formal charge: | 1 |
| Formula weight: | 499.392 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 9-(2-{[amino(iminio)methyl]amino}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one |
| OpenEye OEToolkits | 1.5.0 | [amino-[2-[[3-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N=C2C(Oc1cccc(OCCNC(=[NH2+])\N)c1N2)=CN3C4OC(C(O)C4)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=[NH2+])NCCOc1cccc2OC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)N=C3Nc12 |
| SMILES | CACTVS | 3.341 | NC(=[NH2+])NCCOc1cccc2OC3=CN([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)C(=O)N=C3Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(c(c1)OCCNC(=[NH2+])N)NC3=NC(=O)N(C=C3O2)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(c(c1)OCCNC(=[NH2+])N)NC3=NC(=O)N(C=C3O2)C4CC(C(O4)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H23N6O9P/c19-17(20)21-4-5-30-10-2-1-3-11-15(10)22-16-12(32-11)7-24(18(26)23-16)14-6-9(25)13(33-14)8-31-34(27,28)29/h1-3,7,9,13-14,25H,4-6,8H2,(H4,19,20,21)(H,22,23,26)(H2,27,28,29)/p+1/t9-,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | GCBWWBGDWVGEAS-CUOATXAZSA-O |
