3QA
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol |
| Synonyms: | 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A |
| Formula: | C17 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 381.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol |
| OpenEye OEToolkits | 1.9.2 | (3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethyloxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | NLPFBCRTOQVKFZ-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CCSCCOCCO)C3)c[nH]c12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CCSCCOCCO)C3)c[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CCSCCOCCO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CCSCCOCCO |
