0RC
Summary
| Name: | 5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
| Formula: | C11 H20 N4 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 430.245 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
| OpenEye OEToolkits | 1.5.0 | 2-aminoethyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)CCN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCC[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N |
| SMILES | CACTVS | 3.341 | NCC[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(CCN)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(CCN)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | FBADRUOBFLBKJQ-PEBGCTIMSA-N |
