[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C132H152F10N14O39P4 — CID 158899313

IUPAC[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccc3ccccc3c2)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](OC(=O)CC)[C@@]1(C)F.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)F
InChIInChI=1S/C30H36F2N3O9P.2C27H32F2N3O8P.C25H22F2N2O6.C23H30F2N3O8P/c1-7-25(37)42-27-29(6,31)28(35-16-15-24(36)33-20(35)5)43-30(27,32)17-40-45(39,34-19(4)26(38)41-18(2)3)44-23-14-10-12-21-11-8-9-13-22(21)23;1-16(2)38-23(34)17(3)31-41(36,40-21-12-8-10-19-9-6-7-11-20(19)21)37-15-27(29)24(35)26(5,28)25(39-27)32-14-13-22(33)30-18(32)4;1-16(2)38-23(34)17(3)31-41(36,40-21-11-10-19-8-6-7-9-20(19)14-21)37-15-27(29)24(35)26(5,28)25(39-27)32-13-12-22(33)30-18(32)4;1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17;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/h8-16,18-19,27-28H,5,7,17H2,1-4,6H3,(H,33,36)(H,34,39);2*6-14,16-17,24-25,35H,4,15H2,1-3,5H3,(H,30,33)(H,31,36);3-14,22-23H,1,15H2,2H3,(H,28,30);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32)/t19?,27-,28+,29+,30+,45?;2*17?,24-,25+,26+,27+,41?;22-,23+,24+,25+;15?,20-,21+,22+,23+,37?/m00000/s1
InChIKeyJFFROFGLPVQNJM-ZTFKXJKMSA-N
MW2872.60 g/mol
LogP18.25
Rot. Bonds48

About [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 158899313) has the molecular formula C132H152F10N14O39P4 and a molecular weight of 2872.60 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID158899313
Molecular FormulaC132H152F10N14O39P4
Molecular Weight2872.60 g/mol
Exact Mass2870.91
IUPAC Name[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccc3ccccc3c2)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](OC(=O)CC)[C@@]1(C)F.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)F
InChIInChI=1S/C30H36F2N3O9P.2C27H32F2N3O8P.C25H22F2N2O6.C23H30F2N3O8P/c1-7-25(37)42-27-29(6,31)28(35-16-15-24(36)33-20(35)5)43-30(27,32)17-40-45(39,34-19(4)26(38)41-18(2)3)44-23-14-10-12-21-11-8-9-13-22(21)23;1-16(2)38-23(34)17(3)31-41(36,40-21-12-8-10-19-9-6-7-11-20(19)21)37-15-27(29)24(35)26(5,28)25(39-27)32-14-13-22(33)30-18(32)4;1-16(2)38-23(34)17(3)31-41(36,40-21-11-10-19-8-6-7-9-20(19)14-21)37-15-27(29)24(35)26(5,28)25(39-27)32-13-12-22(33)30-18(32)4;1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17;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/h8-16,18-19,27-28H,5,7,17H2,1-4,6H3,(H,33,36)(H,34,39);2*6-14,16-17,24-25,35H,4,15H2,1-3,5H3,(H,30,33)(H,31,36);3-14,22-23H,1,15H2,2H3,(H,28,30);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32)/t19?,27-,28+,29+,30+,45?;2*17?,24-,25+,26+,27+,41?;22-,23+,24+,25+;15?,20-,21+,22+,23+,37?/m00000/s1
InChIKeyJFFROFGLPVQNJM-ZTFKXJKMSA-N
XLogP18.25
TPSA642.88 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds48
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002872.60
LogP ≤ 518.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 158899313) is [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccc3ccccc3c2)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](OC(=O)CC)[C@@]1(C)F.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)F.
What is the InChIKey of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is JFFROFGLPVQNJM-ZTFKXJKMSA-N. The full InChI is InChI=1S/C30H36F2N3O9P.2C27H32F2N3O8P.C25H22F2N2O6.C23H30F2N3O8P/c1-7-25(37)42-27-29(6,31)28(35-16-15-24(36)33-20(35)5)43-30(27,32)17-40-45(39,34-19(4)26(38)41-18(2)3)44-23-14-10-12-21-11-8-9-13-22(21)23;1-16(2)38-23(34)17(3)31-41(36,40-21-12-8-10-19-9-6-7-11-20(19)21)37-15-27(29)24(35)26(5,28)25(39-27)32-14-13-22(33)30-18(32)4;1-16(2)38-23(34)17(3)31-41(36,40-21-11-10-19-8-6-7-9-20(19)14-21)37-15-27(29)24(35)26(5,28)25(39-27)32-13-12-22(33)30-18(32)4;1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17;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/h8-16,18-19,27-28H,5,7,17H2,1-4,6H3,(H,33,36)(H,34,39);2*6-14,16-17,24-25,35H,4,15H2,1-3,5H3,(H,30,33)(H,31,36);3-14,22-23H,1,15H2,2H3,(H,28,30);6-12,14-15,20-21,31H,4,13H2,1-3,5H3,(H,26,29)(H,27,32)/t19?,27-,28+,29+,30+,45?;2*17?,24-,25+,26+,27+,41?;22-,23+,24+,25+;15?,20-,21+,22+,23+,37?/m00000/s1.
What are the key properties of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 2872.60 g/mol, XLogP of 18.25, 48 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate;propan-2-yl 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;propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158899313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).