1GI
Summary
| Name: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid |
| Formula: | C26 H22 Cl N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 504.003 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-[[(1~{R})-1-cyclopropylethyl]amino]purine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(Cl)cc3)c2c(NC(C)C2CC2)n1 |
| InChI | InChI | 1.03 | InChI=1S/C26H22ClN5O2S/c1-14(16-4-5-16)28-22-21-23(30-24(29-22)26(33)34)31-25(18-6-9-20-17(12-18)10-11-35-20)32(21)13-15-2-7-19(27)8-3-15/h2-3,6-12,14,16H,4-5,13H2,1H3,(H,33,34)(H,28,29,30)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | VYDVBUHEXZQWED-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6 |
| SMILES | CACTVS | 3.385 | C[CH](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O |
