Compound DUT
Identifiers
- Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
- IUPAC name:
2'-deoxyuridine 5'-(tetrahydrogen triphosphate)
- InChi:
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
- InChiKey:
AHCYMLUZIRLXAA-SHYZEUOFSA-N
- SMARTS:
[#8]-[#6@H]1-[#6]-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#7]1:[#6]:[#6]:[#6](=[#8]):[#7]:[#6]:1=[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
65070
CHEMBL374361
DUT
DB02333
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2nvx | Nov. 13, 2006 | Wang Dong, Bushnell David A., Westover Kenneth D., Kaplan Craig D., Kornberg Roger D.. 2006. Structural Basis of Transcription: Role of the Trigger Loop in Substrate Specificity and Catalysis Cell |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 467.97 g/mol | |||
| HBA | 10 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -1.47 | |||
| TPSA | 244.14 | |||
| RB | 8 |