3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile

C34H47N4O9PSSi — CID 10628853

IUPAC3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile
SMILESCC(C)(CC#N)OP(=S)(O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC(C)(C)CC#N
InChIInChI=1S/C34H47N4O9PSSi/c1-31(2,3)50(32(4,5)6)42-22-24-26(45-50)27(44-48(49,46-33(7,8)17-19-35)47-34(9,10)18-20-36)29(43-24)37-21-16-25(39)38(30(37)41)28(40)23-14-12-11-13-15-23/h11-16,21,24,26-27,29H,17-18,22H2,1-10H3/t24-,26-,27-,29-/m1/s1
InChIKeyXNOXTPNGHZPMPL-UNXBZVTQSA-N
MW746.90 g/mol
LogP6.08
Rot. Bonds10

About 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile

3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile (PubChem CID 10628853) has the molecular formula C34H47N4O9PSSi and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile
PubChem CID10628853
Molecular FormulaC34H47N4O9PSSi
Molecular Weight746.90 g/mol
Exact Mass746.26
IUPAC Name3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile
SMILESCC(C)(CC#N)OP(=S)(O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC(C)(C)CC#N
InChIInChI=1S/C34H47N4O9PSSi/c1-31(2,3)50(32(4,5)6)42-22-24-26(45-50)27(44-48(49,46-33(7,8)17-19-35)47-34(9,10)18-20-36)29(43-24)37-21-16-25(39)38(30(37)41)28(40)23-14-12-11-13-15-23/h11-16,21,24,26-27,29H,17-18,22H2,1-10H3/t24-,26-,27-,29-/m1/s1
InChIKeyXNOXTPNGHZPMPL-UNXBZVTQSA-N
XLogP6.08
TPSA164.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(2-trimethylsilylethoxymethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 11814149
2-[[(6aR,8R,9R,9aR)-8-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]-N,N-bis(prop-2-ynyl)acetamide
CID 171044411
1-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-propoxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-(4-methylbenzoyl)pyrimidine-2,4-dione
CID 70033908
1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 11049994
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(methylsulfanylmethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
CID 102233629
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 10071574
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 59718461

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile?
The IUPAC name of 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile (CID 10628853) is 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile.
What is the SMILES notation for 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile?
The canonical SMILES for 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile is CC(C)(CC#N)OP(=S)(O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC(C)(C)CC#N.
What is the InChIKey of 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile?
The InChIKey is XNOXTPNGHZPMPL-UNXBZVTQSA-N. The full InChI is InChI=1S/C34H47N4O9PSSi/c1-31(2,3)50(32(4,5)6)42-22-24-26(45-50)27(44-48(49,46-33(7,8)17-19-35)47-34(9,10)18-20-36)29(43-24)37-21-16-25(39)38(30(37)41)28(40)23-14-12-11-13-15-23/h11-16,21,24,26-27,29H,17-18,22H2,1-10H3/t24-,26-,27-,29-/m1/s1.
What are the key properties of 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile?
3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile has a molecular weight of 746.90 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,6R,7R,7aR)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-(1-cyano-2-methylpropan-2-yl)oxyphosphinothioyl]oxy-3-methylbutanenitrile is sourced from PubChem (CID 10628853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).