cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C158H206Cl3F3N28O48P6 — CID 161468891

IUPACcyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](C(C)OP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C1(C)F.Cc1ccc(OP(=O)(NC(C)C(=O)OC2CCCCC2)OC(C)C2OC(n3cnc4c(C)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H38N5O8P.C27H34ClFN5O8P.2C27H35ClN5O8P.C27H35FN5O8P.C22H29FN3O8P/c1-16-10-12-21(13-11-16)41-42(37,32-18(3)28(36)38-20-8-6-5-7-9-20)40-19(4)25-23(34)24(35)27(39-25)33-15-31-22-17(2)29-14-30-26(22)33;1-14-21-25(31-12-30-14)34(13-32-21)26-23(36)22(35)24(40-26)16(3)41-43(38,42-18-9-10-20(29)19(28)11-18)33-15(2)27(37)39-17-7-5-4-6-8-17;1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-12-8-7-11-19(20)28)32-16(2)27(36)38-18-9-5-4-6-10-18;2*1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-11-9-18(28)10-12-20)32-16(2)27(36)38-19-7-5-4-6-8-19;1-13(20(29)31-5)25-35(30,34-16-9-7-6-8-10-16)33-14(2)18-19(28)22(4,23)21(32-18)26-12-11-17(27)24-15(26)3/h10-15,18-20,23-25,27,34-35H,5-9H2,1-4H3,(H,32,37);9-13,15-17,22-24,26,35-36H,4-8H2,1-3H3,(H,33,38);7-8,11-14,16-18,22-24,26,34-35H,4-6,9-10H2,1-3H3,(H,32,37);2*9-14,16-17,19,22-24,26,34-35H,4-8H2,1-3H3,(H,32,37);6-14,18-19,21,28H,3H2,1-2,4-5H3,(H,24,27)(H,25,30)/t18?,19?,23-,24+,25?,27?,42?;15?,16?,22-,23+,24?,26?,43?;3*16?,17?,22-,23+,24?,26?,42?;13?,14?,18-,19?,21-,22?,35?/m000001/s1
InChIKeyWCUPBUOCIDOLKT-SIGIYXRTSA-N
MW3614.73 g/mol
LogP20.51
Rot. Bonds59

About cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161468891) has the molecular formula C158H206Cl3F3N28O48P6 and a molecular weight of 3614.73 g/mol. Its IUPAC name is cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID161468891
Molecular FormulaC158H206Cl3F3N28O48P6
Molecular Weight3614.73 g/mol
Exact Mass3611.20
IUPAC Namecyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](C(C)OP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C1(C)F.Cc1ccc(OP(=O)(NC(C)C(=O)OC2CCCCC2)OC(C)C2OC(n3cnc4c(C)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H38N5O8P.C27H34ClFN5O8P.2C27H35ClN5O8P.C27H35FN5O8P.C22H29FN3O8P/c1-16-10-12-21(13-11-16)41-42(37,32-18(3)28(36)38-20-8-6-5-7-9-20)40-19(4)25-23(34)24(35)27(39-25)33-15-31-22-17(2)29-14-30-26(22)33;1-14-21-25(31-12-30-14)34(13-32-21)26-23(36)22(35)24(40-26)16(3)41-43(38,42-18-9-10-20(29)19(28)11-18)33-15(2)27(37)39-17-7-5-4-6-8-17;1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-12-8-7-11-19(20)28)32-16(2)27(36)38-18-9-5-4-6-10-18;2*1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-11-9-18(28)10-12-20)32-16(2)27(36)38-19-7-5-4-6-8-19;1-13(20(29)31-5)25-35(30,34-16-9-7-6-8-10-16)33-14(2)18-19(28)22(4,23)21(32-18)26-12-11-17(27)24-15(26)3/h10-15,18-20,23-25,27,34-35H,5-9H2,1-4H3,(H,32,37);9-13,15-17,22-24,26,35-36H,4-8H2,1-3H3,(H,33,38);7-8,11-14,16-18,22-24,26,34-35H,4-6,9-10H2,1-3H3,(H,32,37);2*9-14,16-17,19,22-24,26,34-35H,4-8H2,1-3H3,(H,32,37);6-14,18-19,21,28H,3H2,1-2,4-5H3,(H,24,27)(H,25,30)/t18?,19?,23-,24+,25?,27?,42?;15?,16?,22-,23+,24?,26?,43?;3*16?,17?,22-,23+,24?,26?,42?;13?,14?,18-,19?,21-,22?,35?/m000001/s1
InChIKeyWCUPBUOCIDOLKT-SIGIYXRTSA-N
XLogP20.51
TPSA971.41 Ų
H-Bond Donors18
H-Bond Acceptors69
Rotatable Bonds59
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003614.73
LogP ≤ 520.51
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
CID 66804620
methyl 2-[[1-[(3R,4R)-3,4-dihydroxy-4-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 66804519
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
CID 56932866
cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251388
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
CID 56932919
cyclohexyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;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-phenoxyphosphoryl]amino]propanoate
CID 158263799
cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804430
2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804457
cyclohexyl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159740594
cyclohexyl 2-[[1-[(4R,6S)-4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66828333
methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25097313
cyclohexyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 146905044

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 161468891) is cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](C(C)OP(=O)(NC(C)C(=O)OC)Oc2ccccc2)C(O)C1(C)F.Cc1ccc(OP(=O)(NC(C)C(=O)OC2CCCCC2)OC(C)C2OC(n3cnc4c(C)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2C1OC(C(C)OP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2Cl)[C@@H](O)[C@H]1O.
What is the InChIKey of cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WCUPBUOCIDOLKT-SIGIYXRTSA-N. The full InChI is InChI=1S/C28H38N5O8P.C27H34ClFN5O8P.2C27H35ClN5O8P.C27H35FN5O8P.C22H29FN3O8P/c1-16-10-12-21(13-11-16)41-42(37,32-18(3)28(36)38-20-8-6-5-7-9-20)40-19(4)25-23(34)24(35)27(39-25)33-15-31-22-17(2)29-14-30-26(22)33;1-14-21-25(31-12-30-14)34(13-32-21)26-23(36)22(35)24(40-26)16(3)41-43(38,42-18-9-10-20(29)19(28)11-18)33-15(2)27(37)39-17-7-5-4-6-8-17;1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-12-8-7-11-19(20)28)32-16(2)27(36)38-18-9-5-4-6-10-18;2*1-15-21-25(30-13-29-15)33(14-31-21)26-23(35)22(34)24(39-26)17(3)40-42(37,41-20-11-9-18(28)10-12-20)32-16(2)27(36)38-19-7-5-4-6-8-19;1-13(20(29)31-5)25-35(30,34-16-9-7-6-8-10-16)33-14(2)18-19(28)22(4,23)21(32-18)26-12-11-17(27)24-15(26)3/h10-15,18-20,23-25,27,34-35H,5-9H2,1-4H3,(H,32,37);9-13,15-17,22-24,26,35-36H,4-8H2,1-3H3,(H,33,38);7-8,11-14,16-18,22-24,26,34-35H,4-6,9-10H2,1-3H3,(H,32,37);2*9-14,16-17,19,22-24,26,34-35H,4-8H2,1-3H3,(H,32,37);6-14,18-19,21,28H,3H2,1-2,4-5H3,(H,24,27)(H,25,30)/t18?,19?,23-,24+,25?,27?,42?;15?,16?,22-,23+,24?,26?,43?;3*16?,17?,22-,23+,24?,26?,42?;13?,14?,18-,19?,21-,22?,35?/m000001/s1.
What are the key properties of cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3614.73 g/mol, XLogP of 20.51, 59 rotatable bonds, 18 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[(3-chloro-4-fluorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(2-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[(4-chlorophenoxy)-[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate;cyclohexyl 2-[[1-[(3S,4R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-(4-methylphenoxy)phosphoryl]amino]propanoate;methyl 2-[[1-[(2S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161468891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).