UPT
Summary
| Name: | 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione |
| Formula: | C9 H11 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 322.232 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 1-[(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=P1(OC2C(OC(C2O1)CO)N3C=CC(=O)NC3=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H11N2O7PS/c12-3-4-6-7(18-19(15,20)17-6)8(16-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,20)(H,10,13,14)/t4-,6-,7-,8-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | OIDQHQCLWHMGIL-VQAIERIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@@H]2O[P@](O)(=S)O[C@H]12)N3C=CC(=O)NC3=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH]2O[P](O)(=S)O[CH]12)N3C=CC(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)O[P@@](=S)(O3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=S)(O3)O |
