cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C143H202ClF6N23O53P6S — CID 157204282

IUPACcyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](CC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)N.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OCC)NC(C)C(=O)OCC)[C@@H](O)[C@@]1(C)O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C29H38F2N5O8P.C24H30N3O9PS.C23H30ClFN3O8P.C23H38FN4O10P.C23H32FN4O8P.C21H34FN4O10P/c1-5-40-24-22-23(33-19(3)34-24)36(17-32-22)27-28(4,30)26(38)29(31,43-27)16-41-45(39,44-21-14-10-7-11-15-21)35-18(2)25(37)42-20-12-8-6-9-13-20;1-5-17(21(30)34-15(3)4)26-37(38,36-16-10-8-7-9-11-16)33-14-18-20(29)24(32,6-2)22(35-18)27-13-12-19(28)25-23(27)31;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(25)20(31)22(5,24)21(35-23)28-12-11-18(29)26-16(28)4;1-12(2)36-18(30)14(5)26-39(34,27-15(6)19(31)37-13(3)4)35-11-23(24)20(32)22(8,33)21(38-23)28-10-9-17(29)25-16(28)7;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(24)20(31)22(5,25)21(35-23)28-12-11-18(29)26-16(28)4;1-7-33-16(28)12(3)24-37(32,25-13(4)17(29)34-8-2)35-11-21(22)18(30)20(6,31)19(36-21)26-10-9-15(27)23-14(26)5/h7,10-11,14-15,17-18,20,26-27,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39);2,7-13,15,17-18,20,22,29,32H,5,14H2,1,3-4H3,(H,26,38)(H,25,28,31);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-15,20-21,32-33H,7,11H2,1-6,8H3,(H,25,29)(H2,26,27,34);6-12,14-15,20-21,31H,4,13,25H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-13,18-19,30-31H,5,7-8,11H2,1-4,6H3,(H,23,27)(H2,24,25,32)/t18?,26-,27+,28+,29+,45?;17-,18+,20+,22+,24+,37?;15?,20-,21+,22+,23+,37?;14?,15?,20-,21+,22+,23+,39?;15?,20-,21+,22+,23+,37?;12?,13?,18-,19+,20+,21+,37?/m000000/s1
InChIKeyARDYHBYQHNMVQA-VZOQKGBUSA-N
MW3458.65 g/mol
LogP10.49
Rot. Bonds67

About cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 157204282) has the molecular formula C143H202ClF6N23O53P6S and a molecular weight of 3458.65 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
PubChem CID157204282
Molecular FormulaC143H202ClF6N23O53P6S
Molecular Weight3458.65 g/mol
Exact Mass3456.16
IUPAC Namecyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](CC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)N.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OCC)NC(C)C(=O)OCC)[C@@H](O)[C@@]1(C)O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C29H38F2N5O8P.C24H30N3O9PS.C23H30ClFN3O8P.C23H38FN4O10P.C23H32FN4O8P.C21H34FN4O10P/c1-5-40-24-22-23(33-19(3)34-24)36(17-32-22)27-28(4,30)26(38)29(31,43-27)16-41-45(39,44-21-14-10-7-11-15-21)35-18(2)25(37)42-20-12-8-6-9-13-20;1-5-17(21(30)34-15(3)4)26-37(38,36-16-10-8-7-9-11-16)33-14-18-20(29)24(32,6-2)22(35-18)27-13-12-19(28)25-23(27)31;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(25)20(31)22(5,24)21(35-23)28-12-11-18(29)26-16(28)4;1-12(2)36-18(30)14(5)26-39(34,27-15(6)19(31)37-13(3)4)35-11-23(24)20(32)22(8,33)21(38-23)28-10-9-17(29)25-16(28)7;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(24)20(31)22(5,25)21(35-23)28-12-11-18(29)26-16(28)4;1-7-33-16(28)12(3)24-37(32,25-13(4)17(29)34-8-2)35-11-21(22)18(30)20(6,31)19(36-21)26-10-9-15(27)23-14(26)5/h7,10-11,14-15,17-18,20,26-27,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39);2,7-13,15,17-18,20,22,29,32H,5,14H2,1,3-4H3,(H,26,38)(H,25,28,31);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-15,20-21,32-33H,7,11H2,1-6,8H3,(H,25,29)(H2,26,27,34);6-12,14-15,20-21,31H,4,13,25H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-13,18-19,30-31H,5,7-8,11H2,1-4,6H3,(H,23,27)(H2,24,25,32)/t18?,26-,27+,28+,29+,45?;17-,18+,20+,22+,24+,37?;15?,20-,21+,22+,23+,37?;14?,15?,20-,21+,22+,23+,39?;15?,20-,21+,22+,23+,37?;12?,13?,18-,19+,20+,21+,37?/m000000/s1
InChIKeyARDYHBYQHNMVQA-VZOQKGBUSA-N
XLogP10.49
TPSA984.81 Ų
H-Bond Donors23
H-Bond Acceptors64
Rotatable Bonds67
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003458.65
LogP ≤ 510.49
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1064

Analyze cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 157204282) is cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](CC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)N.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OCC)NC(C)C(=O)OCC)[C@@H](O)[C@@]1(C)O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
The InChIKey is ARDYHBYQHNMVQA-VZOQKGBUSA-N. The full InChI is InChI=1S/C29H38F2N5O8P.C24H30N3O9PS.C23H30ClFN3O8P.C23H38FN4O10P.C23H32FN4O8P.C21H34FN4O10P/c1-5-40-24-22-23(33-19(3)34-24)36(17-32-22)27-28(4,30)26(38)29(31,43-27)16-41-45(39,44-21-14-10-7-11-15-21)35-18(2)25(37)42-20-12-8-6-9-13-20;1-5-17(21(30)34-15(3)4)26-37(38,36-16-10-8-7-9-11-16)33-14-18-20(29)24(32,6-2)22(35-18)27-13-12-19(28)25-23(27)31;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(25)20(31)22(5,24)21(35-23)28-12-11-18(29)26-16(28)4;1-12(2)36-18(30)14(5)26-39(34,27-15(6)19(31)37-13(3)4)35-11-23(24)20(32)22(8,33)21(38-23)28-10-9-17(29)25-16(28)7;1-14(2)34-19(30)15(3)27-37(32,36-17-9-7-6-8-10-17)33-13-23(24)20(31)22(5,25)21(35-23)28-12-11-18(29)26-16(28)4;1-7-33-16(28)12(3)24-37(32,25-13(4)17(29)34-8-2)35-11-21(22)18(30)20(6,31)19(36-21)26-10-9-15(27)23-14(26)5/h7,10-11,14-15,17-18,20,26-27,38H,5-6,8-9,12-13,16H2,1-4H3,(H,35,39);2,7-13,15,17-18,20,22,29,32H,5,14H2,1,3-4H3,(H,26,38)(H,25,28,31);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-15,20-21,32-33H,7,11H2,1-6,8H3,(H,25,29)(H2,26,27,34);6-12,14-15,20-21,31H,4,13,25H2,1-3,5H3,(H,26,29)(H,27,32);9-10,12-13,18-19,30-31H,5,7-8,11H2,1-4,6H3,(H,23,27)(H2,24,25,32)/t18?,26-,27+,28+,29+,45?;17-,18+,20+,22+,24+,37?;15?,20-,21+,22+,23+,37?;14?,15?,20-,21+,22+,23+,39?;15?,20-,21+,22+,23+,37?;12?,13?,18-,19+,20+,21+,37?/m000000/s1.
What are the key properties of cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?
cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 3458.65 g/mol, XLogP of 10.49, 67 rotatable bonds, 23 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-amino-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3R,4R,5R)-4-chloro-2-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 157204282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).