PQ1
Summary
| Name: | PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER |
| Formula: | C12 H18 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 391.274 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-[2-amino-5-(aminomethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2c(N=C(N)N1)n(cc2CN)C3OC(C(O)C3O)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCc1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13 |
| SMILES | CACTVS | 3.341 | NCc1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CN |
| InChI | InChI | 1.03 | InChI=1S/C12H18N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,1,3,13H2,(H2,21,22,23)(H3,14,15,16,20)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | GIQSPNMTDJCDKB-IOSLPCCCSA-N |
