223
Summary
| Name: | (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL |
| Synonyms: | 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A |
| Formula: | C12 H17 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 263.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol |
| OpenEye OEToolkits | 1.5.0 | (1S,3R,4R)-1-[(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OCC3CN(Cc2cnc1c2ncnc1N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | HYYXEHQHMXTTFP-BDAKNGLRSA-N |
