Compound CSG
Identifiers
- Canonical SMILES:
N[C@@H]1[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
- IUPAC name:
2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
- InChi:
InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(11)7(14)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3,11H2,(H,19,20)(H,21,22)(H2,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
- InChiKey:
WNVZQYHBHSLUHJ-XVFCMESISA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
15216946
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3h5x | April 22, 2009 | Zamyatkin Dmitry F., Parra Francisco, Machín Ángeles, Grochulski Pawel, Ng Kenneth K.-S.. . Binding of 2′-Amino-2′-Deoxycytidine-5′-Triphosphate to Norovirus Polymerase Induces Rearrangement of the Active Site Journal of Molecular Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 482.00 g/mol | |||
| HBA | 12 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -2.25 | |||
| TPSA | 276.21 | |||
| RB | 8 |