QEO
2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
| Created: | 2022-02-22 |
| Last modified: | 2022-12-21 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 52 |
| Chiral Atom Count | 7 |
| Bond Count | 55 |
| Aromatic Bond Count | 5 |
Chemical Component Summary | |
|---|---|
| Name | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| Systematic Name (OpenEye OEToolkits) | 2-azanyl-5-[[[(1~{S},4~{S},5~{R})-4,5-bis(oxidanyl)cyclopent-2-en-1-yl]amino]methyl]-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one |
| Formula | C17 H23 N5 O7 |
| Molecular Weight | 409.394 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C=CC(NCc2cn(c3N=C(N)NC(=O)c32)C2OC(CO)C(O)C2O)C1O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1)[CH]4O[CH](CO)[CH](O)[CH]4O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N)CNC4C=CC(C4O)O |
| Canonical SMILES | CACTVS | 3.385 | NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([C@@H]4O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | QQXQGKSPIMGUIZ-AEZJAUAXSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135540987, 42119 |
| ChEBI | CHEBI:60193 |
