7A6
Summary
| Name: | (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol |
| Formula: | C14 H21 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 323.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{R},5~{S})-2-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N |
| InChI | InChI | 1.03 | InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | SMSLFFRQRVMFGA-LGOOBZPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCSCC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)O |
