VBA
Summary
| Name: | [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate |
| Formula: | C21 H24 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 488.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[5-[1-(phenylmethyl)pyrazol-3-yl]carbonylpyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AGIKMOLYLSSZIM-ZESCBINXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)OC[CH]1C[CH](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N |
