EIO
Summary
| Name: | (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine |
| Formula: | C13 H20 N5 O2 S2 |
| Formal charge: | 1 |
| Formula weight: | 342.46 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-4-[6-[1-[bis(azanyl)-oxidanyl-$l^{4}-sulfanyl]cyclopropyl]-2-methylsulfanyl-pyrimidin-4-yl]-3-methyl-morpholine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C |
| InChI | InChI | 1.03 | InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | IBTBNJWCWMILQN-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C |
| SMILES | CACTVS | 3.385 | CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[CH]3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O |
