propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C138H211Cl6F6N37O42P6S12 — CID 162228554

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O
InChIInChI=1S/C23H36ClFN7O7PS2.5C23H35ClFN6O7PS2/c1-11(2)38-18(34)12(3)31-40(41,36-7-8-42-20(35)22(4,5)6)37-9-13-15(33)23(24,25)19(39-13)32-10-28-14-16(26)29-21(27)30-17(14)32;5*1-12(2)37-19(33)13(3)30-39(40,35-7-8-41-21(34)22(4,5)6)36-9-14-16(32)23(24,25)20(38-14)31-11-29-15-17(26)27-10-28-18(15)31/h10-13,15,19,33H,7-9H2,1-6H3,(H,31,41)(H4,26,27,29,30);5*10-14,16,20,32H,7-9H2,1-6H3,(H,30,40)(H2,26,27,28)/t12?,13-,15-,19-,23+,40?;13-,14+,16+,20+,23-,39?;13-,14+,16+,20+,23-,39+;13-,14+,16+,20+,23-,39-;13-,14-,16-,20-,23+,39+;13-,14-,16-,20-,23+,39-/m100011/s1
InChIKeyZVCDLDPFZXDODN-MEIXYHLYSA-N
MW3957.78 g/mol
LogP17.97
Rot. Bonds72

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 162228554) has the molecular formula C138H211Cl6F6N37O42P6S12 and a molecular weight of 3957.78 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
PubChem CID162228554
Molecular FormulaC138H211Cl6F6N37O42P6S12
Molecular Weight3957.78 g/mol
Exact Mass3951.86
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O
InChIInChI=1S/C23H36ClFN7O7PS2.5C23H35ClFN6O7PS2/c1-11(2)38-18(34)12(3)31-40(41,36-7-8-42-20(35)22(4,5)6)37-9-13-15(33)23(24,25)19(39-13)32-10-28-14-16(26)29-21(27)30-17(14)32;5*1-12(2)37-19(33)13(3)30-39(40,35-7-8-41-21(34)22(4,5)6)36-9-14-16(32)23(24,25)20(38-14)31-11-29-15-17(26)27-10-28-18(15)31/h10-13,15,19,33H,7-9H2,1-6H3,(H,31,41)(H4,26,27,29,30);5*10-14,16,20,32H,7-9H2,1-6H3,(H,30,40)(H2,26,27,28)/t12?,13-,15-,19-,23+,40?;13-,14+,16+,20+,23-,39?;13-,14+,16+,20+,23-,39+;13-,14+,16+,20+,23-,39-;13-,14-,16-,20-,23+,39+;13-,14-,16-,20-,23+,39-/m100011/s1
InChIKeyZVCDLDPFZXDODN-MEIXYHLYSA-N
XLogP17.97
TPSA1063.66 Ų
H-Bond Donors19
H-Bond Acceptors85
Rotatable Bonds72
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003957.78
LogP ≤ 517.97
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1085

Analyze propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126390
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126161
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118126306
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118126107
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 136992524
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 136992520
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 144853910
propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 144853942
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
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 (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 90055574

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 162228554) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.CC(C)OC(=O)[C@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Cl)[C@@H]1O.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
The InChIKey is ZVCDLDPFZXDODN-MEIXYHLYSA-N. The full InChI is InChI=1S/C23H36ClFN7O7PS2.5C23H35ClFN6O7PS2/c1-11(2)38-18(34)12(3)31-40(41,36-7-8-42-20(35)22(4,5)6)37-9-13-15(33)23(24,25)19(39-13)32-10-28-14-16(26)29-21(27)30-17(14)32;5*1-12(2)37-19(33)13(3)30-39(40,35-7-8-41-21(34)22(4,5)6)36-9-14-16(32)23(24,25)20(38-14)31-11-29-15-17(26)27-10-28-18(15)31/h10-13,15,19,33H,7-9H2,1-6H3,(H,31,41)(H4,26,27,29,30);5*10-14,16,20,32H,7-9H2,1-6H3,(H,30,40)(H2,26,27,28)/t12?,13-,15-,19-,23+,40?;13-,14+,16+,20+,23-,39?;13-,14+,16+,20+,23-,39+;13-,14+,16+,20+,23-,39-;13-,14-,16-,20-,23+,39+;13-,14-,16-,20-,23+,39-/m100011/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 3957.78 g/mol, XLogP of 17.97, 72 rotatable bonds, 19 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 162228554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).