ZJS
Summary
| Name: | N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate) |
| Formula: | C15 H22 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 415.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[6-(3-methylbut-2-enylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C/C(C)=C\CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | DUISZFLWBAPRBR-SDBHATRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C |
