ARL66096   Click here for help

GtoPdb Ligand ID: 3384

Synonyms: 2-propylthio-βγ-difluoromethylene ATP | ARL 66096 | FPL66096
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 324.63
Molecular weight 615.02
XLogP -3.19
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CCCSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O
Isomeric SMILES CCCSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O
InChI InChI=1S/C14H22F2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1
InChI Key ZQXUQOHLHUWLSA-WOUKDFQISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
({[({[(2R,3S,4R,5R)-5-[6-amino-2-(propylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}difluoromethyl)phosphonic acid
Synonyms Click here for help
2-propylthio-βγ-difluoromethylene ATP | ARL 66096 | FPL66096
Database Links Click here for help
CAS Registry No. 145783-24-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1160359
GtoPdb PubChem SID 178100401
PubChem CID 5311009
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