V2J
Summary
| Name: | 5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine |
| Formula: | C15 H21 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 444.336 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21n(cnc1c(ncn2)N)C4C(C(C(COP(=O)(O)N3CC(CC3)C(=O)O)O4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)21(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)20-2-1-7(3-20)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | XUGWBNVYRBVAFE-TWBCTODHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4CC[C@@H](C4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N4CC[CH](C4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N4CC[C@@H](C4)C(=O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4CCC(C4)C(=O)O)O)O)O)N |
