4F0
Summary
| Name: | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol |
| Formula: | C13 H19 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 293.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol |
| OpenEye OEToolkits | 1.9.2 | (3S,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N |
| InChI | InChI | 1.03 | InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | NTHMDFGHOCNNOE-VHSXEESVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c2ncnc3N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N |
