Compound 4M2
Identifiers
- Canonical SMILES:
CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC
- IUPAC name:
3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine - InChi:
InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1
- InChiKey:
HELPZWNRUYNCJQ-NADCVASFSA-N
- SMARTS:
[#6]-[#8]-[#6@@H]1-[#6@@H](-[#6])-[#8]-[#6@H](-[#8]-[#6]/[#6](-[#8]-[#6])=[#6]2/[#8]-[#6@H](-[#8]-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)/[#6]=[#6](\[#6])-[#6](=[#8])-[#7]-[#6@H]3-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-3-[#6]-[#8])-[#7]3:[#6]:[#7]:[#6]4:[#6](:[#7]:[#6]:[#7]:[#6]:3:4)-[#7](-[#6])-[#6])-[#6@@H](-[#8])-[#6@@H]-2-[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
137348262
4M2
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 802.34 g/mol | |||
| HBA | 18 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -0.80 | |||
| TPSA | 250.93 | |||
| RB | 14 |