A1A3L
Summary
| Name: | 4-amino-1-{(3xi)-3-C-amino-2-deoxy-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one |
| Formula: | C9 H16 N4 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 402.192 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-amino-1-{(3xi)-3-C-amino-2-deoxy-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},5~{R})-3-azanyl-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OP(=O)(O)OCC1OC(CC1(N)O)N1C=CC(N)=NC1=O |
| InChI | InChI | 1.06 | InChI=1S/C9H16N4O10P2/c10-6-1-2-13(8(14)12-6)7-3-9(11,15)5(22-7)4-21-25(19,20)23-24(16,17)18/h1-2,5,7,15H,3-4,11H2,(H,19,20)(H2,10,12,14)(H2,16,17,18)/t5-,7-,9-/m1/s1 |
| InChIKey | InChI | 1.06 | XAPJNFNJUSYHIU-SLBFFKMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@H]2C[C@@](N)(O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2C[C](N)(O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H](O[C@@H]([C@]1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(OC(C1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N |
