BIG
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol |
| Synonyms: | butylthio-DADMe-Immucillin A |
| Formula: | C16 H25 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 335.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol |
| OpenEye OEToolkits | 1.5.0 | (1S,3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | LTSUEVPGSXUJHT-OLZOCXBDSA-N |
