CID 156804290

C28H44B2ClFN2O6PS+ — CID 156804290

IUPAC—
SMILESCC.CC.[B]CO[P+]1(O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=S)O1
InChIInChI=1S/C16H24BFO4P.C8H8BClN2O2S.2C2H6/c1-15(2,3)11-7-12(16(4,5)6)14-10(13(11)18)8-20-23(19,22-14)21-9-17;9-5-1-2-6(14-5)12-3-4(10)7(13)11-8(12)15;2*1-2/h7,19H,8-9H2,1-6H3;3,5-6H,1-2H2,(H,11,13,15);2*1-2H3/q+1;;;/t;5-,6?;;/m.0../s1
InChIKeyLQMBGUGBOPIFCL-MELUSPOASA-N
MW643.78 g/mol
LogP7.56
Rot. Bonds3

About CID 156804290

CID 156804290 (PubChem CID 156804290) has the molecular formula C28H44B2ClFN2O6PS+ and a molecular weight of 643.78 g/mol.

Molecular Properties

Compound NameCID 156804290
PubChem CID156804290
Molecular FormulaC28H44B2ClFN2O6PS+
Molecular Weight643.78 g/mol
Exact Mass643.25
IUPAC Name—
SMILESCC.CC.[B]CO[P+]1(O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=S)O1
InChIInChI=1S/C16H24BFO4P.C8H8BClN2O2S.2C2H6/c1-15(2,3)11-7-12(16(4,5)6)14-10(13(11)18)8-20-23(19,22-14)21-9-17;9-5-1-2-6(14-5)12-3-4(10)7(13)11-8(12)15;2*1-2/h7,19H,8-9H2,1-6H3;3,5-6H,1-2H2,(H,11,13,15);2*1-2H3/q+1;;;/t;5-,6?;;/m.0../s1
InChIKeyLQMBGUGBOPIFCL-MELUSPOASA-N
XLogP7.56
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804328
CID 153341880
CID 153341880
5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 153342035
CID 153342271
CID 153342271
1-[5-[(2-hydroxy-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 171528693
CID 171528701
CID 171528701
1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
CID 156803951
1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171528999
1-[5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;ethane
CID 171528851
CID 171528801
CID 171528801
5-chloro-1-[(2R,5S)-5-[fluoro(hydroxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 69173347
1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 57343532

Frequently Asked Questions

What is the IUPAC name of CID 156804290?
The IUPAC name of CID 156804290 (CID 156804290) is not available.
What is the SMILES notation for CID 156804290?
The canonical SMILES for CID 156804290 is CC.CC.[B]CO[P+]1(O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=S)O1.
What is the InChIKey of CID 156804290?
The InChIKey is LQMBGUGBOPIFCL-MELUSPOASA-N. The full InChI is InChI=1S/C16H24BFO4P.C8H8BClN2O2S.2C2H6/c1-15(2,3)11-7-12(16(4,5)6)14-10(13(11)18)8-20-23(19,22-14)21-9-17;9-5-1-2-6(14-5)12-3-4(10)7(13)11-8(12)15;2*1-2/h7,19H,8-9H2,1-6H3;3,5-6H,1-2H2,(H,11,13,15);2*1-2H3/q+1;;;/t;5-,6?;;/m.0../s1.
What are the key properties of CID 156804290?
CID 156804290 has a molecular weight of 643.78 g/mol, XLogP of 7.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156804290 is sourced from PubChem (CID 156804290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).