ZIR
Summary
Name: | N-(3-methylbut-2-en-1-yl)adenosine |
Formula: | C15 H21 N5 O4 |
Formal charge: | 0 |
Formula weight: | 335.358 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(3-methylbut-2-en-1-yl)adenosine |
OpenEye OEToolkits | 1.7.2 | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC\C=C(/C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
SMILES | CACTVS | 3.370 | CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)C |
InChI | InChI | 1.03 | InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 |
InChIKey | InChI | 1.03 | USVMJSALORZVDV-SDBHATRESA-N |