SIB
Summary
| Name: | (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID |
| Formula: | C14 H19 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 385.396 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | VNPWVMVYUSNFAW-WFMPWKQPSA-N |
