YQP
Summary
| Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid |
| Formula: | C14 H21 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 375.397 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl](methylidene)-lambda~4~-sulfanyl}-5'-deoxyuridine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methylidene-$l^{4}-sulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(=O)NC2=O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,1,3,5-6,15H2,(H,21,22)(H,16,18,23)/t7-,8+,10+,11+,12+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | HBPDMWXHIXRRKQ-GGUSWIIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC[S](=C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=S(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=S(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O |
