7D3
Summary
| Name: | [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl trihydrogen diphosphate |
| Synonyms: | oxetanocin A diphosphate |
| Formula: | C10 H15 N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 411.202 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl trihydrogen diphosphate |
| OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(OP(O)(=O)O)(O)=O)CO)N |
| InChI | InChI | 1.03 | InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HJOFGDMHIXEUNX-OXOINMOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]3CO |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]3CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)CO)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)OP(=O)(O)O)CO)N |
