ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C122H144F5N30O30P5S5 — CID 160961785

IUPACethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21
InChIInChI=1S/2C25H30FN6O6PS.3C24H28FN6O6PS/c2*1-6-25(26)20(33)18(37-24(25)32-14-28-19-21(27-5)29-16(4)30-22(19)32)13-36-39(40,31-15(3)23(34)35-7-2)38-17-11-9-8-10-12-17;3*1-6-24(25)19(32)17(36-23(24)31-13-27-18-20(26-4)28-15(3)29-21(18)31)12-35-38(39,30-14(2)22(33)34-5)37-16-10-8-7-9-11-16/h2*1,8-12,14-15,18,20,24,33H,7,13H2,2-5H3,(H,31,40)(H,27,29,30);3*1,7-11,13-14,17,19,23,32H,12H2,2-5H3,(H,30,39)(H,26,28,29)/t15-,18+,20+,24+,25+,39-;15-,18-,20-,24-,25-,39+;14-,17+,19+,23+,24+,38?;14-,17+,19+,23+,24+,38+;14-,17-,19-,23-,24-,38?/m01001/s1
InChIKeySXCHBRXJCITPKU-YKQBPULYSA-N
MW2920.87 g/mol
LogP12.02
Rot. Bonds52

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 160961785) has the molecular formula C122H144F5N30O30P5S5 and a molecular weight of 2920.87 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID160961785
Molecular FormulaC122H144F5N30O30P5S5
Molecular Weight2920.87 g/mol
Exact Mass2918.79
IUPAC Nameethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21
InChIInChI=1S/2C25H30FN6O6PS.3C24H28FN6O6PS/c2*1-6-25(26)20(33)18(37-24(25)32-14-28-19-21(27-5)29-16(4)30-22(19)32)13-36-39(40,31-15(3)23(34)35-7-2)38-17-11-9-8-10-12-17;3*1-6-24(25)19(32)17(36-23(24)31-13-27-18-20(26-4)28-15(3)29-21(18)31)12-35-38(39,30-14(2)22(33)34-5)37-16-10-8-7-9-11-16/h2*1,8-12,14-15,18,20,24,33H,7,13H2,2-5H3,(H,31,40)(H,27,29,30);3*1,7-11,13-14,17,19,23,32H,12H2,2-5H3,(H,30,39)(H,26,28,29)/t15-,18+,20+,24+,25+,39-;15-,18-,20-,24-,25-,39+;14-,17+,19+,23+,24+,38?;14-,17+,19+,23+,24+,38+;14-,17-,19-,23-,24-,38?/m01001/s1
InChIKeySXCHBRXJCITPKU-YKQBPULYSA-N
XLogP12.02
TPSA709.40 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds52
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002920.87
LogP ≤ 512.02
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 157288857
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159242280
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 157304585
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527290
methyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527307
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159000225
propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 170654951
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064649
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015879
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064650
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122532049
ethyl (2R)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166727111

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 160961785) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=S)(N[C@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=S)(N[C@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(C)nc21.
What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is SXCHBRXJCITPKU-YKQBPULYSA-N. The full InChI is InChI=1S/2C25H30FN6O6PS.3C24H28FN6O6PS/c2*1-6-25(26)20(33)18(37-24(25)32-14-28-19-21(27-5)29-16(4)30-22(19)32)13-36-39(40,31-15(3)23(34)35-7-2)38-17-11-9-8-10-12-17;3*1-6-24(25)19(32)17(36-23(24)31-13-27-18-20(26-4)28-15(3)29-21(18)31)12-35-38(39,30-14(2)22(33)34-5)37-16-10-8-7-9-11-16/h2*1,8-12,14-15,18,20,24,33H,7,13H2,2-5H3,(H,31,40)(H,27,29,30);3*1,7-11,13-14,17,19,23,32H,12H2,2-5H3,(H,30,39)(H,26,28,29)/t15-,18+,20+,24+,25+,39-;15-,18-,20-,24-,25-,39+;14-,17+,19+,23+,24+,38?;14-,17+,19+,23+,24+,38+;14-,17-,19-,23-,24-,38?/m01001/s1.
What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 2920.87 g/mol, XLogP of 12.02, 52 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 160961785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).