JEI
Summary
| Name: | (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
| Formula: | C15 H24 N6 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 494.333 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [3-[(2~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(2-phosphonoethoxymethyl)pyrrolidin-1-yl]-3-oxidanylidene-propyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10+/m1/s1 |
| InChIKey | InChI | 1.06 | APDUDHYPFAMPGN-ZJUUUORDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N |
