DUZ
Summary
Name: | 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate) |
Formula: | C17 H20 N3 O9 P |
Formal charge: | 0 |
Formula weight: | 441.329 Da |
Component type: | DNA linking |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phosphate) |
OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-[(phenylmethyl)carbamoyl]pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(N2C(=O)NC(=O)C(C(=O)NCc1ccccc1)=C2)CC3O |
InChI | InChI | 1.03 | InChI=1S/C17H20N3O9P/c21-12-6-14(29-13(12)9-28-30(25,26)27)20-8-11(16(23)19-17(20)24)15(22)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21H,6-7,9H2,(H,18,22)(H,19,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1 |
InChIKey | InChI | 1.03 | RDNHEZYEIYMTCG-BFHYXJOUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC2=O |
SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccccc3)C(=O)NC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O |