X6H
Summary
| Name: | (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione |
| Formula: | C13 H14 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 399.253 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-[6,10-bis(oxidanylidene)-5~{H}-pyrimido[1,2-a]purin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O |
| InChI | InChI | 1.06 | InChI=1S/C13H14N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h1-2,5-7,9,19H,3-4H2,(H,15,16,20)(H2,22,23,24)/t6-,7+,9+/m0/s1 |
| InChIKey | InChI | 1.06 | NJGWJRXLEBYAKE-LKEWCRSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC(=O)NC4=Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC(=O)NC4=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O |
