6HB
Summary
| Name: | 2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate) |
| Formula: | C14 H20 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 401.312 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-3-oxidanyl-5-[6-[[(2S)-2-oxidanylbut-3-enyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)/C=C)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C14H20N5O7P/c1-2-8(20)4-15-13-12-14(17-6-16-13)19(7-18-12)11-3-9(21)10(26-11)5-25-27(22,23)24/h2,6-11,20-21H,1,3-5H2,(H,15,16,17)(H2,22,23,24)/t8-,9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | KQKWEOLKIBWBEK-UKKRHICBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C=C |
| SMILES | CACTVS | 3.385 | O[CH](CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=C[C@@H](CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CC(CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)O |
