QUG
Summary
| Name: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| Synonyms: | Queuine |
| Formula: | C12 H15 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 277.279 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-5-[[[(1~{S},4~{S},5~{S})-4,5-bis(oxidanyl)cyclopent-2-en-1-yl]amino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1=C(Nc3c(C1=O)c(CNC2C(O)C(C=C2)O)cn3)N |
| InChI | InChI | 1.03 | InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9-/m0/s1 |
| InChIKey | InChI | 1.03 | WYROLENTHWJFLR-ZKWXMUAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2c(CN[C@H]3C=C[C@H](O)[C@H]3O)c[nH]c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2c(CN[CH]3C=C[CH](O)[CH]3O)c[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)NC(=NC2=O)N)CN[C@H]3C=C[C@@H]([C@H]3O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)NC(=NC2=O)N)CNC3C=CC(C3O)O |
