U4Y
Summary
| Name: | (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid |
| Formula: | C23 H28 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 532.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-[[(~{E})-3-(4-oxidanylcyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(N)ncnc2c1ncn2C4OC(CSCCC(NC(=O)[C@H]=[C@H]C3C=CC(C=C3)O)C(O)=O)C(C4O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N6O7S/c24-20-17-21(26-10-25-20)29(11-27-17)22-19(33)18(32)15(36-22)9-37-8-7-14(23(34)35)28-16(31)6-3-12-1-4-13(30)5-2-12/h1-6,10-15,18-19,22,30,32-33H,7-9H2,(H,28,31)(H,34,35)(H2,24,25,26)/b6-3+/t12-,13?,14-,15+,18+,19+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | MCKGCHUZDZFSOU-PDOWKVAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](NC(=O)C=C[CH]4C=C[CH](O)C=C4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)NC(=O)/C=C/C4C=CC(C=C4)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)NC(=O)C=CC4C=CC(C=C4)O)O)O)N |
