1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C52H77F2N4O15PS4Si — CID 158643331

IUPAC1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(CCO)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2O1.CC(C)(CCO[Si](C)(C)C(C)(C)C)SSc1ccccc1CCO.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H30FN2O8PS2.C19H34O2S2Si.C10H13FN2O5/c1-22(2,10-12-27)37-36-17-7-5-4-6-15(17)9-13-31-35(30)32-14-16-19(34-35)23(3,24)20(33-16)26-11-8-18(28)25-21(26)29;1-18(2,3)24(6,7)21-15-13-19(4,5)23-22-17-11-9-8-10-16(17)12-14-20;1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h4-8,11,16,19-20,27H,9-10,12-14H2,1-3H3,(H,25,28,29);8-11,20H,12-15H2,1-7H3;2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t16-,19-,20-,23-,35?;;5-,7-,8-,10-/m1.1/s1
InChIKeyIAQSBTHMPSBRFP-ROTZRRPSSA-N
MW1223.52 g/mol
LogP8.51
Rot. Bonds21

About 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 158643331) has the molecular formula C52H77F2N4O15PS4Si and a molecular weight of 1223.52 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID158643331
Molecular FormulaC52H77F2N4O15PS4Si
Molecular Weight1223.52 g/mol
Exact Mass1222.37
IUPAC Name1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(CCO)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2O1.CC(C)(CCO[Si](C)(C)C(C)(C)C)SSc1ccccc1CCO.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H30FN2O8PS2.C19H34O2S2Si.C10H13FN2O5/c1-22(2,10-12-27)37-36-17-7-5-4-6-15(17)9-13-31-35(30)32-14-16-19(34-35)23(3,24)20(33-16)26-11-8-18(28)25-21(26)29;1-18(2,3)24(6,7)21-15-13-19(4,5)23-22-17-11-9-8-10-16(17)12-14-20;1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h4-8,11,16,19-20,27H,9-10,12-14H2,1-3H3,(H,25,28,29);8-11,20H,12-15H2,1-7H3;2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t16-,19-,20-,23-,35?;;5-,7-,8-,10-/m1.1/s1
InChIKeyIAQSBTHMPSBRFP-ROTZRRPSSA-N
XLogP8.51
TPSA263.09 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.52
LogP ≤ 58.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121404666
2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 121404652
1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121404673
9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine
CID 158516138
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
propan-2-yl 3-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2,2-dimethylpropanoate
CID 146671755
propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 121404624
bis(1-[(4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 159410088
propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366165
propan-2-yl 3-[[(4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 139366452
ethyl (2S)-4-[[(4aR,6R,7aR)-6-(2,4-dioxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 155094560
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 158643331) is 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is CC(C)(CCO)SSc1ccccc1CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2O1.CC(C)(CCO[Si](C)(C)C(C)(C)C)SSc1ccccc1CCO.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IAQSBTHMPSBRFP-ROTZRRPSSA-N. The full InChI is InChI=1S/C23H30FN2O8PS2.C19H34O2S2Si.C10H13FN2O5/c1-22(2,10-12-27)37-36-17-7-5-4-6-15(17)9-13-31-35(30)32-14-16-19(34-35)23(3,24)20(33-16)26-11-8-18(28)25-21(26)29;1-18(2,3)24(6,7)21-15-13-19(4,5)23-22-17-11-9-8-10-16(17)12-14-20;1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h4-8,11,16,19-20,27H,9-10,12-14H2,1-3H3,(H,25,28,29);8-11,20H,12-15H2,1-7H3;2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t16-,19-,20-,23-,35?;;5-,7-,8-,10-/m1.1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 1223.52 g/mol, XLogP of 8.51, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 158643331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).