propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C115H180Cl5F5N15O45P5S10 — CID 161357967

IUPACpropan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
SMILESCc1cn([C@@H]2O[C@H](COP(=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](COP(=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O
InChIInChI=1S/5C23H36ClFN3O9PS2/c5*1-12(2)36-18(31)14(4)27-38(39,34-8-9-40-20(32)22(5,6)7)35-11-15-16(29)23(24,25)19(37-15)28-10-13(3)17(30)26-21(28)33/h5*10,12,14-16,19,29H,8-9,11H2,1-7H3,(H,27,39)(H,26,30,33)/t14-,15+,16+,19+,23+,38?;14-,15+,16+,19+,23+,38-;14-,15-,16-,19-,23-,38?;14-,15-,16-,19-,23-,38+;14-,15-,16-,19-,23-,38-/m00111/s1
InChIKeyVOUGGFFJCFPZNA-PQFFPDKUSA-N
MW3240.56 g/mol
LogP12.51
Rot. Bonds60

About propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 161357967) has the molecular formula C115H180Cl5F5N15O45P5S10 and a molecular weight of 3240.56 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
PubChem CID161357967
Molecular FormulaC115H180Cl5F5N15O45P5S10
Molecular Weight3240.56 g/mol
Exact Mass3235.65
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
SMILESCc1cn([C@@H]2O[C@H](COP(=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](COP(=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O
InChIInChI=1S/5C23H36ClFN3O9PS2/c5*1-12(2)36-18(31)14(4)27-38(39,34-8-9-40-20(32)22(5,6)7)35-11-15-16(29)23(24,25)19(37-15)28-10-13(3)17(30)26-21(28)33/h5*10,12,14-16,19,29H,8-9,11H2,1-7H3,(H,27,39)(H,26,30,33)/t14-,15+,16+,19+,23+,38?;14-,15+,16+,19+,23+,38-;14-,15-,16-,19-,23-,38?;14-,15-,16-,19-,23-,38+;14-,15-,16-,19-,23-,38-/m00111/s1
InChIKeyVOUGGFFJCFPZNA-PQFFPDKUSA-N
XLogP12.51
TPSA790.90 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds60
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003240.56
LogP ≤ 512.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Analyze propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118125731
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118125712
propan-2-yl (2R)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126567
propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118125711
propan-2-yl 2-[[[4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 123458410
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126496
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126427
S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate
CID 130225697
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 118126421
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118125733
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118125699
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 161357967) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is Cc1cn([C@@H]2O[C@H](COP(=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](COP(=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@H](CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The InChIKey is VOUGGFFJCFPZNA-PQFFPDKUSA-N. The full InChI is InChI=1S/5C23H36ClFN3O9PS2/c5*1-12(2)36-18(31)14(4)27-38(39,34-8-9-40-20(32)22(5,6)7)35-11-15-16(29)23(24,25)19(37-15)28-10-13(3)17(30)26-21(28)33/h5*10,12,14-16,19,29H,8-9,11H2,1-7H3,(H,27,39)(H,26,30,33)/t14-,15+,16+,19+,23+,38?;14-,15+,16+,19+,23+,38-;14-,15-,16-,19-,23-,38?;14-,15-,16-,19-,23-,38+;14-,15-,16-,19-,23-,38-/m00111/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 3240.56 g/mol, XLogP of 12.51, 60 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 161357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).