IMH
Summary
| Name: | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL |
| Synonyms: | Forodesine Immucillin H |
| Formula: | C11 H14 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 266.253 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.7 | 7-[(2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O |
| InChI | InChI | 1.06 | InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1 |
| InChIKey | InChI | 1.06 | IWKXDMQDITUYRK-KUBHLMPHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O |
