HT6
Summary
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol |
| Synonyms: | Hexylthio-DADMe-Immucillin-A |
| Formula: | C18 H29 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 363.521 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-[(hexylsulfanyl)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-(hexylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | HXJWTLYUDABXFG-CABCVRRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N |
