CDF
Summary
| Name: | 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE |
| Formula: | C9 H15 N3 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 403.176 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-amino-1-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-arabinofuranosyl}pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O |
| 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)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1 |
| InChIKey | InChI | 1.03 | ZWIADYZPOWUWEW-GVYWOMJSSA-N |
