C6T
Summary
| Name: | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine |
| Formula: | C11 H20 N3 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 479.211 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine |
| OpenEye OEToolkits | 1.7.6 | [[[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | ARKIPWDBYLJBIH-DJLDLDEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O |
