Y43
Summary
| Name: | 2'-deoxyinosine 5'-triphosphate |
| Formula: | C10 H15 N4 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 492.166 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxyinosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(6-oxidanylidene-3~{H}-purin-9-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)n1cnc2c1NC=NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.06 | UFJPAQSLHAGEBL-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC=NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC=NC2=O |
