TBD
Summary
| Name: | 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER RP) |
| Formula: | C10 H19 B N2 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 400.024 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | trihydrido{5'-O-[(1R)-1,3,3-trihydroxy-3-oxidodiphosphoxanyl-kappaP~1~]thymidine}boron |
| OpenEye OEToolkits | 1.5.0 | trihydrido-[(R)-hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]-phosphonooxy-phosphaniumyl]boron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)O[P+](O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)[BH3-] |
| InChI | InChI | 1.03 | InChI=1S/C10H19BN2O10P2/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20/h3,6-8,14,17H,2,4H2,1,11H3,(H,12,15,16)(H2,18,19,20)/t6-,7+,8+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | QDZZFSSDQOLCBV-TYNZIUOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [BH3-][P@@+](O)(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | [BH3-][P+](O)(OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [BH3-][P@@+](O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | [BH3-][P+](O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O |
