HTD
Summary
| Name: | 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate |
| Formula: | C12 H18 N4 O7 P2 S |
| Formal charge: | 0 |
| Formula weight: | 424.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc2CN3[C@@H](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | Cc1ncc2CN3[CH](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ncc2c(n1)N[C@@H]3[N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ncc2c(n1)NC3N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O7P2S/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)26-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,12H,3-4,6H2,1-2H3,(H,20,21)(H,13,14,15)(H2,17,18,19)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | YMICAUCZSWITQD-GFCCVEGCSA-N |
