CID 156804377

C18H22B3FN2O5PS — CID 156804377

IUPAC—
SMILES[B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1cc(F)c(=S)[nH]c1=O)O[B]C
InChIInChI=1S/C10H12BO3P.C8H10B2FN2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-15-6(9)2-3-13-4-5(11)7(16)12-8(13)14/h3-4H,5-6H2,1-2H3;4,6H,2-3H2,1H3,(H,12,14,16)/t;6-/m.0/s1
InChIKeyZLFHYEXMXNDZKB-ZCMDIHMWSA-N
MW460.86 g/mol
LogP3.20
Rot. Bonds7

About CID 156804377

CID 156804377 (PubChem CID 156804377) has the molecular formula C18H22B3FN2O5PS and a molecular weight of 460.86 g/mol.

Molecular Properties

Compound NameCID 156804377
PubChem CID156804377
Molecular FormulaC18H22B3FN2O5PS
Molecular Weight460.86 g/mol
Exact Mass461.13
IUPAC Name—
SMILES[B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1cc(F)c(=S)[nH]c1=O)O[B]C
InChIInChI=1S/C10H12BO3P.C8H10B2FN2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-15-6(9)2-3-13-4-5(11)7(16)12-8(13)14/h3-4H,5-6H2,1-2H3;4,6H,2-3H2,1H3,(H,12,14,16)/t;6-/m.0/s1
InChIKeyZLFHYEXMXNDZKB-ZCMDIHMWSA-N
XLogP3.20
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

CID 156803986
CID 156803986
CID 171529029
CID 171529029
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 156804264
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
CID 171528676
1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 156804174
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione
CID 156803862
2-[2-[[2-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinine
CID 16756452
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
CID 156804159

Frequently Asked Questions

What is the IUPAC name of CID 156804377?
The IUPAC name of CID 156804377 (CID 156804377) is not available.
What is the SMILES notation for CID 156804377?
The canonical SMILES for CID 156804377 is [B]COP1OCc2cc(C)cc(C)c2O1.[B][C@H](CCn1cc(F)c(=S)[nH]c1=O)O[B]C.
What is the InChIKey of CID 156804377?
The InChIKey is ZLFHYEXMXNDZKB-ZCMDIHMWSA-N. The full InChI is InChI=1S/C10H12BO3P.C8H10B2FN2O2S/c1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11;1-10-15-6(9)2-3-13-4-5(11)7(16)12-8(13)14/h3-4H,5-6H2,1-2H3;4,6H,2-3H2,1H3,(H,12,14,16)/t;6-/m.0/s1.
What are the key properties of CID 156804377?
CID 156804377 has a molecular weight of 460.86 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156804377 is sourced from PubChem (CID 156804377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).