VAY
Summary
| Name: | {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate |
| Formula: | C22 H24 Br N5 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 614.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{R},3~{S},4~{R})-4-[[5-[4-[(1~{S})-1-(6-bromanylpyridin-2-yl)-1-oxidanyl-ethyl]thiophen-2-yl]carbonylpyrimidin-4-yl]amino]-2,3-bis(oxidanyl)cyclopentyl]methyl sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | IZYVMHSGDZFGFW-SULQKKJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(Br)n4 |
| SMILES | CACTVS | 3.385 | C[C](O)(c1csc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O)c4cccc(Br)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N)O |
