Compound RS3
Identifiers
- Canonical SMILES:
CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
- IUPAC name:
1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol
- InChi:
InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
- InChiKey:
IGQLDUYTWDABFK-GUTXKFCHSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]1:[#6]:[#6]2:[#7](-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8]):[#6]3:[#7]:[#6](=[#8]):[#7]:[#6](=[#8]):[#6]-3:[#7]:[#6]:2:[#6]:[#6]:1-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
49867612
RS3
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3f4h | Oct. 31, 2008 | Serganov Alexander, Huang Lili, Patel Dinshaw J.. 2009. Coenzyme recognition and gene regulation by a flavin mononucleotide riboswitch Nature |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 405.17 g/mol | |||
| HBA | 9 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -1.97 | |||
| TPSA | 164.80 | |||
| RB | 6 |