TDN
Summary
| Name: | 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C15 H24 N4 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 482.386 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+ |
| InChIKey | InChI | 1.03 | MLWWWBMKISFTSY-NTCAYCPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)/O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O |
