KAG
Summary
| Name: | 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOSPHATE |
| Formula: | C14 H20 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 417.311 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-[(1S)-1-methyl-3-oxopropyl]guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[6-oxo-2-[[(2S)-4-oxobutan-2-yl]amino]-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CCC(NC3=Nc1c(ncn1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](CC=O)NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | C[CH](CC=O)NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](CC=O)NC1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CC=O)NC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C14H20N5O8P/c1-7(2-3-20)16-14-17-12-11(13(22)18-14)15-6-19(12)10-4-8(21)9(27-10)5-26-28(23,24)25/h3,6-10,21H,2,4-5H2,1H3,(H2,23,24,25)(H2,16,17,18,22)/t7-,8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | LLZCTKFQBACUDS-AXTSPUMRSA-N |
