Compound NMZ
Identifiers
- Canonical SMILES:
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@H](F)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]1O
- IUPAC name:
(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide - InChi:
InChI=1S/C27H52FN7O14/c28-13-10(4-30)44-25(14(33)18(13)40)47-21-7(32)3-8(35-24(43)9(37)1-2-29)16(38)23(21)49-27-20(42)22(12(6-36)46-27)48-26-15(34)19(41)17(39)11(5-31)45-26/h7-23,25-27,36-42H,1-6,29-34H2,(H,35,43)/t7-,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21+,22+,23+,25+,26+,27-/m0/s1
- InChiKey:
VWXJAOATJPQONW-MKAHEPKYSA-N
- SMARTS:
[#7]-[#6]-[#6]-[#6@H](-[#8])-[#6](=[#8])-[#7]-[#6@@H]1-[#6]-[#6@H](-[#7])-[#6@@H](-[#8]-[#6@H]2-[#8]-[#6@H](-[#6]-[#7])-[#6@H](-[#9])-[#6@H](-[#8])-[#6@H]-2-[#7])-[#6@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8]-[#6@H]3-[#8]-[#6@@H](-[#6]-[#7])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#7])-[#6@H]-2-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
86341908
NMZ
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 717.36 g/mol | |||
| HBA | 20 | |||
| HBD | 14 | |||
| HBA + HBD | ||||
| AlogP | -9.05 | |||
| TPSA | 382.21 | |||
| RB | 13 |