TCY
Summary
| Name: | (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate |
| Formula: | C13 H16 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 369.27 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | JGNCWNRBYLPXHE-CZUHXBHISA-N |
