Compound N5C
Identifiers
- Canonical SMILES:
NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
- IUPAC name:
5-nitrocytidine 5'-(tetrahydrogen triphosphate)
- InChi:
InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
- InChiKey:
FDSJHYVWUMETJX-UAKXSSHOSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6](=[#8]):[#7](:[#6]:[#6]:1-[#7+](-[#8-])=[#8])-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
16090350
CHEMBL609725
N5C
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 527.97 g/mol | |||
| HBA | 14 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -2.30 | |||
| TPSA | 313.56 | |||
| RB | 9 |