XE6
Summary
| Name: | 4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one |
| Formula: | C10 H16 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 337.223 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{S},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(OC)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1 |
| InChIKey | InChI | 1.06 | USRXKJOTSNCJMA-ZITKLIBNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O)N |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
