7TE
Summary
| Name: | (S)-({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphinic acid |
| Formula: | C10 H14 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 331.222 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl]oxymethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)COC1COC(n2cnc3c(N)ncnc32)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H14N5O6P/c11-8-6-9(13-2-12-8)15(3-14-6)10-7(16)5(1-20-10)21-4-22(17,18)19/h2-3,5,7,10,16H,1,4H2,(H2,11,12,13)(H2,17,18,19)/t5-,7+,10+/m0/s1 |
| InChIKey | InChI | 1.06 | BXHBMXLCBPCKJC-WVBSTYLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](OC[P](O)(O)=O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3OC[CH](OC[P](O)(O)=O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OCP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(CO3)OCP(=O)(O)O)O)N |
