2BD
Summary
| Name: | N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHOSPHORIC ACID |
| Formula: | C14 H19 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 402.296 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-1-[(1S)-1-(hydroxymethyl)prop-2-en-1-yl]inosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,5R)-3-hydroxy-5-[1-[(2S)-1-hydroxybut-3-en-2-yl]-6-oxo-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2ncn(c2N=CN1C(\C=C)CO)C3OC(C(O)C3)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H](C=C)N1C=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | OC[CH](C=C)N1C=Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=C[C@@H](CO)N1C=Nc2c(ncn2[C@H]3CC([C@H](O3)COP(=O)(O)O)O)C1=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=CC(CO)N1C=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C1=O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N4O8P/c1-2-8(4-19)17-7-16-13-12(14(17)21)15-6-18(13)11-3-9(20)10(26-11)5-25-27(22,23)24/h2,6-11,19-20H,1,3-5H2,(H2,22,23,24)/t8-,9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | LXPLTWVTQXOUTK-UKKRHICBSA-N |
