SSS
N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
| Created: | 2006-05-24 |
| Last modified: | 2021-03-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 5 |
| Bond Count | 50 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
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| Name | N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[5-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid |
| Formula | C13 H19 N4 O12 P |
| Molecular Weight | 454.283 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O |
| SMILES | CACTVS | 3.341 | Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O |
| Canonical SMILES | CACTVS | 3.341 | Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c(n1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | NAQGHJTUZRHGAC-PSYSQGJASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 6914598 |
