PUM
Summary
| Name: | (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol |
| Synonyms: | pseudouridimycin |
| Formula: | C17 H26 N8 O9 |
| Formal charge: | 0 |
| Formula weight: | 486.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[[(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2-carbamimidamidoethanoyl(oxidanyl)amino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=CNC(N1)=O)C2OC(C(C2O)O)CNC(=O)C(N(O)C(=O)CN/C(N)=N)CCC(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1 |
| InChIKey | InChI | 1.03 | XDEYHXABZOKKDZ-YFKLLHAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCC(=O)N(O)[CH](CCC(N)=O)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=CNC(=O)NC2=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CNC(=O)C(CCC(=O)N)N(C(=O)CNC(=N)N)O)O)O |
