GMD
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol |
| Synonyms: | hydroxybutylthio-DADMe-Immucillin-A |
| Formula: | C16 H25 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 351.467 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-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol |
| OpenEye OEToolkits | 2.0.6 | (3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(4-oxidanylbutylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)CCCSCC1CN(CC1O)Cc2cnc3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C16H25N5O2S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-24-4-2-1-3-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | LDGNPMXZDVLXIT-OLZOCXBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCCO)C3)c[nH]c12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCCO)C3)c[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCCCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCCCO |
