R1T
Summary
| Name: | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE |
| Synonyms: | 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP |
| Formula: | C15 H23 N3 O8 P2 S |
| Formal charge: | 0 |
| Formula weight: | 467.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-(1-hydroxyethyl)-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N |
| SMILES | CACTVS | 3.341 | C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | ORVRYSKZCUVOLA-SECBINFHSA-N |
