IM5
Summary
| Name: | 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| Synonyms: | DADMe-ImmG |
| Formula: | C12 H17 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 279.295 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| OpenEye OEToolkits | 1.7.6 | 2-azanyl-7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(=Nc1c(cnc12)CN3CC(C(O)C3)CO)N |
| InChI | InChI | 1.03 | InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | GSPTUGDLYPMLCQ-SFYZADRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=Nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=Nc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3C[C@@H]([C@H](C3)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3CC(C(C3)O)CO |
