3JY
Summary
| Name: | [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid |
| Formula: | C13 H19 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 362.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | [(1R)-2-methoxy-1-[(1S,3R)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxy-2-oxidanylidene-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | VZWKSNLNIFIGPO-VDDIYKPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](O[CH]1CC[CH](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)O[C@@H](C(=O)OC)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)OC)P(=O)(O)O |
