4S2
Summary
| Name: | 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one |
| Formula: | C20 H23 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 429.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.9.2 | 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-4-(hydroxymethyl)-2,3-bis(oxidanyl)cyclopentyl]amino]-1H-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=2(N=C(NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O)C(CO)C5)O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | FXWUDZUPMZEZQL-NRXFTUCASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1C[CH](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)NC5CC(C(C5O)O)CO |
