1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C128H170F6N51O45P5 — CID 159165726

IUPAC1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1C=CN([C@@H]2O[C@]3(N=[N+]=[N-])COP(=O)(O)O[C@H]3[C@H]2F)C(=O)N1.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)(N=[N+]=[N-])[C@@H](O)C2(F)F)c(=O)n1.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1.Cc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F
InChIInChI=1S/C26H35FN9O7P.C26H36N9O8P.C22H34F2N7O9P.C22H29N6O9P.C11H13FN8O3.C11H12FN7O3.C10H11FN5O6P/c1-15-20-22(32-25(28)31-15)36(14-30-20)23-19(27)21(37)26(42-23,34-35-29)13-40-44(39,43-18-11-7-4-8-12-18)33-16(2)24(38)41-17-9-5-3-6-10-17;1-15-19-22(31-25(27)30-15)35(14-29-19)23-20(36)21(37)26(42-23,33-34-28)13-40-44(39,43-18-11-7-4-8-12-18)32-16(2)24(38)41-17-9-5-3-6-10-17;1-11(2)38-16(32)14(6)27-41(36,28-15(7)17(33)39-12(3)4)37-10-21(29-30-25)18(34)22(23,24)19(40-21)31-9-8-13(5)26-20(31)35;1-13(2)35-20(31)15(4)25-38(33,37-16-8-6-5-7-9-16)34-12-22(26-27-23)18(30)17(29)19(36-22)28-11-10-14(3)24-21(28)32;1-4-6-8(17-10(13)16-4)20(3-15-6)9-5(12)7(22)11(2-21,23-9)18-19-14;1-5-7-9(15-3-14-5)19(4-16-7)10-6(12)8(21)11(2-20,22-10)17-18-13;1-5-2-3-16(9(17)13-5)8-6(11)7-10(21-8,14-15-12)4-20-23(18,19)22-7/h4,7-8,11-12,14,16-17,19-23,37H,1,3,5-6,9-10,13H2,2H3,(H,33,39)(H3,28,31,32);4,7-8,11-12,14,16-17,19-23,36-37H,1,3,5-6,9-10,13H2,2H3,(H,32,39)(H3,27,30,31);8-9,11-12,14-15,18-19,34H,10H2,1-7H3,(H2,27,28,36);5-11,13,15,17-19,29-30H,12H2,1-4H3,(H,25,33);3,5,7,9,21-22H,1-2H2,(H3,13,16,17);3-4,6,8,10,20-21H,2H2,1H3;2-3,6-8H,1,4H2,(H,13,17)(H,18,19)/t16?,19-,20?,21+,22?,23-,26-,44?;16?,19?,20-,21+,22?,23-,26-,44?;14?,15?,18-,19-,21-,41?;15?,17-,18-,19+,22+,38?;5-,7+,9-,11-;6-,8+,10-,11-;6-,7+,8-,10-/m1110111/s1
InChIKeyKLAVLDJUGNWGSK-IDRJVHKBSA-N
MW3411.94 g/mol
LogP9.43
Rot. Bonds54

About 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159165726) has the molecular formula C128H170F6N51O45P5 and a molecular weight of 3411.94 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID159165726
Molecular FormulaC128H170F6N51O45P5
Molecular Weight3411.94 g/mol
Exact Mass3410.12
IUPAC Name1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1C=CN([C@@H]2O[C@]3(N=[N+]=[N-])COP(=O)(O)O[C@H]3[C@H]2F)C(=O)N1.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)(N=[N+]=[N-])[C@@H](O)C2(F)F)c(=O)n1.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1.Cc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F
InChIInChI=1S/C26H35FN9O7P.C26H36N9O8P.C22H34F2N7O9P.C22H29N6O9P.C11H13FN8O3.C11H12FN7O3.C10H11FN5O6P/c1-15-20-22(32-25(28)31-15)36(14-30-20)23-19(27)21(37)26(42-23,34-35-29)13-40-44(39,43-18-11-7-4-8-12-18)33-16(2)24(38)41-17-9-5-3-6-10-17;1-15-19-22(31-25(27)30-15)35(14-29-19)23-20(36)21(37)26(42-23,33-34-28)13-40-44(39,43-18-11-7-4-8-12-18)32-16(2)24(38)41-17-9-5-3-6-10-17;1-11(2)38-16(32)14(6)27-41(36,28-15(7)17(33)39-12(3)4)37-10-21(29-30-25)18(34)22(23,24)19(40-21)31-9-8-13(5)26-20(31)35;1-13(2)35-20(31)15(4)25-38(33,37-16-8-6-5-7-9-16)34-12-22(26-27-23)18(30)17(29)19(36-22)28-11-10-14(3)24-21(28)32;1-4-6-8(17-10(13)16-4)20(3-15-6)9-5(12)7(22)11(2-21,23-9)18-19-14;1-5-7-9(15-3-14-5)19(4-16-7)10-6(12)8(21)11(2-20,22-10)17-18-13;1-5-2-3-16(9(17)13-5)8-6(11)7-10(21-8,14-15-12)4-20-23(18,19)22-7/h4,7-8,11-12,14,16-17,19-23,37H,1,3,5-6,9-10,13H2,2H3,(H,33,39)(H3,28,31,32);4,7-8,11-12,14,16-17,19-23,36-37H,1,3,5-6,9-10,13H2,2H3,(H,32,39)(H3,27,30,31);8-9,11-12,14-15,18-19,34H,10H2,1-7H3,(H2,27,28,36);5-11,13,15,17-19,29-30H,12H2,1-4H3,(H,25,33);3,5,7,9,21-22H,1-2H2,(H3,13,16,17);3-4,6,8,10,20-21H,2H2,1H3;2-3,6-8H,1,4H2,(H,13,17)(H,18,19)/t16?,19-,20?,21+,22?,23-,26-,44?;16?,19?,20-,21+,22?,23-,26-,44?;14?,15?,18-,19-,21-,41?;15?,17-,18-,19+,22+,38?;5-,7+,9-,11-;6-,8+,10-,11-;6-,7+,8-,10-/m1110111/s1
InChIKeyKLAVLDJUGNWGSK-IDRJVHKBSA-N
XLogP9.43
TPSA1334.50 Ų
H-Bond Donors23
H-Bond Acceptors74
Rotatable Bonds54
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003411.94
LogP ≤ 59.43
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1074

Analyze 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159165726) is 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1C=CN([C@@H]2O[C@]3(N=[N+]=[N-])COP(=O)(O)O[C@H]3[C@H]2F)C(=O)N1.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(N)=NC2C1N=CN2[C@@H]1O[C@@](COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)(N=[N+]=[N-])[C@@H](O)[C@H]1O.C=C1NC(N)=Nc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)(N=[N+]=[N-])[C@@H](O)C2(F)F)c(=O)n1.Cc1ccn([C@@H]2O[C@@](COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1.Cc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]1F.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KLAVLDJUGNWGSK-IDRJVHKBSA-N. The full InChI is InChI=1S/C26H35FN9O7P.C26H36N9O8P.C22H34F2N7O9P.C22H29N6O9P.C11H13FN8O3.C11H12FN7O3.C10H11FN5O6P/c1-15-20-22(32-25(28)31-15)36(14-30-20)23-19(27)21(37)26(42-23,34-35-29)13-40-44(39,43-18-11-7-4-8-12-18)33-16(2)24(38)41-17-9-5-3-6-10-17;1-15-19-22(31-25(27)30-15)35(14-29-19)23-20(36)21(37)26(42-23,33-34-28)13-40-44(39,43-18-11-7-4-8-12-18)32-16(2)24(38)41-17-9-5-3-6-10-17;1-11(2)38-16(32)14(6)27-41(36,28-15(7)17(33)39-12(3)4)37-10-21(29-30-25)18(34)22(23,24)19(40-21)31-9-8-13(5)26-20(31)35;1-13(2)35-20(31)15(4)25-38(33,37-16-8-6-5-7-9-16)34-12-22(26-27-23)18(30)17(29)19(36-22)28-11-10-14(3)24-21(28)32;1-4-6-8(17-10(13)16-4)20(3-15-6)9-5(12)7(22)11(2-21,23-9)18-19-14;1-5-7-9(15-3-14-5)19(4-16-7)10-6(12)8(21)11(2-20,22-10)17-18-13;1-5-2-3-16(9(17)13-5)8-6(11)7-10(21-8,14-15-12)4-20-23(18,19)22-7/h4,7-8,11-12,14,16-17,19-23,37H,1,3,5-6,9-10,13H2,2H3,(H,33,39)(H3,28,31,32);4,7-8,11-12,14,16-17,19-23,36-37H,1,3,5-6,9-10,13H2,2H3,(H,32,39)(H3,27,30,31);8-9,11-12,14-15,18-19,34H,10H2,1-7H3,(H2,27,28,36);5-11,13,15,17-19,29-30H,12H2,1-4H3,(H,25,33);3,5,7,9,21-22H,1-2H2,(H3,13,16,17);3-4,6,8,10,20-21H,2H2,1H3;2-3,6-8H,1,4H2,(H,13,17)(H,18,19)/t16?,19-,20?,21+,22?,23-,26-,44?;16?,19?,20-,21+,22?,23-,26-,44?;14?,15?,18-,19-,21-,41?;15?,17-,18-,19+,22+,38?;5-,7+,9-,11-;6-,8+,10-,11-;6-,7+,8-,10-/m1110111/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3411.94 g/mol, XLogP of 9.43, 54 rotatable bonds, 23 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-4a-azido-7-fluoro-2-hydroxy-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one;(2R,3R,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol;cyclohexyl 2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methylidene-4,5-dihydro-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,5R)-2-azido-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3S,4S,5R)-2-azido-3,4-dihydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159165726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).