N4-phenylethoxycytidine-5'-triphosphate   Click here for help

GtoPdb Ligand ID: 6200

Synonyms: compound 15 [PMID:21528910] [1] | N4-(phenylethoxy)-CTP
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 14
Hydrogen bond donors 7
Rotatable bonds 12
Topological polar surface area 282.53
Molecular weight 603.04
XLogP -3.29
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1C(O)C(OC1n1ccc(=NOCCc2ccccc2)[nH]c1=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc/c(=N/OCCc2ccccc2)/[nH]c1=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C17H24N3O15P3/c21-14-12(10-32-37(27,28)35-38(29,30)34-36(24,25)26)33-16(15(14)22)20-8-6-13(18-17(20)23)19-31-9-7-11-4-2-1-3-5-11/h1-6,8,12,14-16,21-22H,7,9-10H2,(H,27,28)(H,29,30)(H,18,19,23)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
InChI Key WREOTYWODABZMH-DTZQCDIJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-2-oxo-4-[(2-phenylethoxy)imino]-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Synonyms Click here for help
compound 15 [PMID:21528910] [1] | N4-(phenylethoxy)-CTP
Database Links Click here for help
ChEMBL Ligand CHEMBL1784893
GtoPdb PubChem SID 178102821
PubChem CID 53262890
Search Google for chemical match using the InChIKey WREOTYWODABZMH-DTZQCDIJSA-N
Search Google for chemicals with the same backbone WREOTYWODABZMH
Search UniChem for chemical match using the InChIKey WREOTYWODABZMH-DTZQCDIJSA-N
Search UniChem for chemicals with the same backbone WREOTYWODABZMH