PUP
Summary
| Name: | (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-({[(S)-hydroxy{[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}phosphoryl]oxy}methyl)tetrahydrofuran-3-yl dihydrogen phosphate |
| Formula: | C14 H22 N2 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 520.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-({[(S)-hydroxy{[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}phosphoryl]oxy}methyl)tetrahydrofuran-3-yl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2R,3S,4S)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC1C(O)COC1CO)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O)C3OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H22N2O15P2/c17-3-7-11(6(18)4-27-7)31-33(25,26)28-5-8-12(30-32(22,23)24)10(20)13(29-8)16-2-1-9(19)15-14(16)21/h1-2,6-8,10-13,17-18,20H,3-5H2,(H,25,26)(H,15,19,21)(H2,22,23,24)/t6-,7+,8+,10+,11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | CTEYAHSJKMGMOL-HHUJUQMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1OC[C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)N3C=CC(=O)NC3=O |
| SMILES | CACTVS | 3.385 | OC[CH]1OC[CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)N3C=CC(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(C(O1)CO)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)O)O |
