A1BBC
1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione
| Created: | 2024-09-29 |
| Last modified: | 2025-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 37 |
| Chiral Atom Count | 4 |
| Bond Count | 38 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione |
| Systematic Name (OpenEye OEToolkits) | [(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula | C10 H14 F N2 O9 P |
| Molecular Weight | 356.198 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F)C1O |
| SMILES | CACTVS | 3.385 | OCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)F)CO |
| Canonical SMILES | CACTVS | 3.385 | OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)CO |
| InChI | InChI | 1.06 | InChI=1S/C10H14FN2O9P/c11-6-7(15)5(3-21-23(18,19)20)22-9(6)13-1-4(2-14)8(16)12-10(13)17/h1,5-7,9,14-15H,2-3H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7-,9-/m1/s1 |
| InChIKey | InChI | 1.06 | MCTFWHKMGAFQIE-JVZYCSMKSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172651728 |
