[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate

C128H150F4N22O28P4SSi2+2 — CID 163907186

IUPAC[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate
SMILESO=C(c1ccccc1)N1CCCc2cn([C@@H]3O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](F)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)nc(CCCNC(=O)OCC[Si](C)(C)C)nc21.[C-]#[N+]CCOP(O[C@@H]1[C@H](F)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(CC(=O)c3ccccc3)nc(NCCCC(=O)OCC[Si](C)(C)C)nc21)N(C(C)C)C(C)C
InChIInChI=1S/C57H71FN7O9PSi.C50H57F2N11O13P2SSi.C21H20FN4O6P/c1-39(2)65(40(3)4)75(72-33-32-59-5)74-53-51(58)49(37-71-57(42-20-15-12-16-21-42,43-23-27-45(68-6)28-24-43)44-25-29-46(69-7)30-26-44)73-55(53)64-38-61-52-47(36-48(66)41-18-13-11-14-19-41)62-56(63-54(52)64)60-31-17-22-50(67)70-34-35-76(8,9)10;1-53-20-22-71-78(79,72-27-34-40(75-77(68)69)38(52)48(74-34)62-25-32-17-12-21-61(43-36(32)44(62)56-28-55-43)47(66)31-15-9-6-10-16-31)76-41-37(51)33(26-64)73-49(41)63-29-57-39-42(60-46(65)30-13-7-5-8-14-30)58-35(59-45(39)63)18-11-19-54-50(67)70-23-24-80(2,3)4;22-16-17(32-33(29)30)14(10-27)31-21(16)26-9-13-7-4-8-25(18-15(13)19(26)24-11-23-18)20(28)12-5-2-1-3-6-12/h11-16,18-21,23-30,38-40,49,51,53,55H,17,22,31-37H2,1-4,6-10H3,(H,60,62,63);5-10,13-16,25,28-29,33-34,37-38,40-41,48-49,64H,11-12,17-24,26-27H2,2-4H3,(H2-,54,58,59,60,65,67,68,69);1-3,5-6,9,11,14,16-17,21,27H,4,7-8,10H2/p+2/t49-,51-,53-,55-,75?;33-,34-,37-,38-,40-,41-,48-,49-,78?;14-,16-,17-,21-/m111/s1
InChIKeyOQXHIYVSJKQAPO-PCOZOQBVSA-P
MW2732.86 g/mol
LogP20.71
Rot. Bonds56

About [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate

[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate (PubChem CID 163907186) has the molecular formula C128H150F4N22O28P4SSi2+2 and a molecular weight of 2732.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate
PubChem CID163907186
Molecular FormulaC128H150F4N22O28P4SSi2+2
Molecular Weight2732.86 g/mol
Exact Mass2730.91
IUPAC Name[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate
SMILESO=C(c1ccccc1)N1CCCc2cn([C@@H]3O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](F)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)nc(CCCNC(=O)OCC[Si](C)(C)C)nc21.[C-]#[N+]CCOP(O[C@@H]1[C@H](F)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(CC(=O)c3ccccc3)nc(NCCCC(=O)OCC[Si](C)(C)C)nc21)N(C(C)C)C(C)C
InChIInChI=1S/C57H71FN7O9PSi.C50H57F2N11O13P2SSi.C21H20FN4O6P/c1-39(2)65(40(3)4)75(72-33-32-59-5)74-53-51(58)49(37-71-57(42-20-15-12-16-21-42,43-23-27-45(68-6)28-24-43)44-25-29-46(69-7)30-26-44)73-55(53)64-38-61-52-47(36-48(66)41-18-13-11-14-19-41)62-56(63-54(52)64)60-31-17-22-50(67)70-34-35-76(8,9)10;1-53-20-22-71-78(79,72-27-34-40(75-77(68)69)38(52)48(74-34)62-25-32-17-12-21-61(43-36(32)44(62)56-28-55-43)47(66)31-15-9-6-10-16-31)76-41-37(51)33(26-64)73-49(41)63-29-57-39-42(60-46(65)30-13-7-5-8-14-30)58-35(59-45(39)63)18-11-19-54-50(67)70-23-24-80(2,3)4;22-16-17(32-33(29)30)14(10-27)31-21(16)26-9-13-7-4-8-25(18-15(13)19(26)24-11-23-18)20(28)12-5-2-1-3-6-12/h11-16,18-21,23-30,38-40,49,51,53,55H,17,22,31-37H2,1-4,6-10H3,(H,60,62,63);5-10,13-16,25,28-29,33-34,37-38,40-41,48-49,64H,11-12,17-24,26-27H2,2-4H3,(H2-,54,58,59,60,65,67,68,69);1-3,5-6,9,11,14,16-17,21,27H,4,7-8,10H2/p+2/t49-,51-,53-,55-,75?;33-,34-,37-,38-,40-,41-,48-,49-,78?;14-,16-,17-,21-/m111/s1
InChIKeyOQXHIYVSJKQAPO-PCOZOQBVSA-P
XLogP20.71
TPSA568.31 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds56
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002732.86
LogP ≤ 520.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate (CID 163907186) is [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate is O=C(c1ccccc1)N1CCCc2cn([C@@H]3O[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](F)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)nc(CCCNC(=O)OCC[Si](C)(C)C)nc21.[C-]#[N+]CCOP(O[C@@H]1[C@H](F)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(CC(=O)c3ccccc3)nc(NCCCC(=O)OCC[Si](C)(C)C)nc21)N(C(C)C)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate?
The InChIKey is OQXHIYVSJKQAPO-PCOZOQBVSA-P. The full InChI is InChI=1S/C57H71FN7O9PSi.C50H57F2N11O13P2SSi.C21H20FN4O6P/c1-39(2)65(40(3)4)75(72-33-32-59-5)74-53-51(58)49(37-71-57(42-20-15-12-16-21-42,43-23-27-45(68-6)28-24-43)44-25-29-46(69-7)30-26-44)73-55(53)64-38-61-52-47(36-48(66)41-18-13-11-14-19-41)62-56(63-54(52)64)60-31-17-22-50(67)70-34-35-76(8,9)10;1-53-20-22-71-78(79,72-27-34-40(75-77(68)69)38(52)48(74-34)62-25-32-17-12-21-61(43-36(32)44(62)56-28-55-43)47(66)31-15-9-6-10-16-31)76-41-37(51)33(26-64)73-49(41)63-29-57-39-42(60-46(65)30-13-7-5-8-14-30)58-35(59-45(39)63)18-11-19-54-50(67)70-23-24-80(2,3)4;22-16-17(32-33(29)30)14(10-27)31-21(16)26-9-13-7-4-8-25(18-15(13)19(26)24-11-23-18)20(28)12-5-2-1-3-6-12/h11-16,18-21,23-30,38-40,49,51,53,55H,17,22,31-37H2,1-4,6-10H3,(H,60,62,63);5-10,13-16,25,28-29,33-34,37-38,40-41,48-49,64H,11-12,17-24,26-27H2,2-4H3,(H2-,54,58,59,60,65,67,68,69);1-3,5-6,9,11,14,16-17,21,27H,4,7-8,10H2/p+2/t49-,51-,53-,55-,75?;33-,34-,37-,38-,40-,41-,48-,49-,78?;14-,16-,17-,21-/m111/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate?
[(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate has a molecular weight of 2732.86 g/mol, XLogP of 20.71, 56 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[(2R,3S,4R,5R)-2-[6-benzamido-2-[3-(2-trimethylsilylethoxycarbonylamino)propyl]purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;2-trimethylsilylethyl 4-[[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]-6-phenacylpurin-2-yl]amino]butanoate is sourced from PubChem (CID 163907186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).