CID 171529083

C20H20B2ClN2O5PS — CID 171529083

IUPAC—
SMILESCC.[B]C([B])(OP1OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C#C)c(=S)[nH]c2=O)O1
InChIInChI=1S/C18H14B2ClN2O5PS.C2H6/c1-2-10-8-23(17(24)22-16(10)30)15-6-5-14(26-15)18(19,20)28-29-25-9-11-7-12(21)3-4-13(11)27-29;1-2/h1,3-4,7-8,14-15H,5-6,9H2,(H,22,24,30);1-2H3
InChIKeySLNQNISQYGVOCK-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.09
Rot. Bonds4

About CID 171529083

CID 171529083 (PubChem CID 171529083) has the molecular formula C20H20B2ClN2O5PS and a molecular weight of 488.51 g/mol.

Molecular Properties

Compound NameCID 171529083
PubChem CID171529083
Molecular FormulaC20H20B2ClN2O5PS
Molecular Weight488.51 g/mol
Exact Mass488.07
IUPAC Name—
SMILESCC.[B]C([B])(OP1OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C#C)c(=S)[nH]c2=O)O1
InChIInChI=1S/C18H14B2ClN2O5PS.C2H6/c1-2-10-8-23(17(24)22-16(10)30)15-6-5-14(26-15)18(19,20)28-29-25-9-11-7-12(21)3-4-13(11)27-29;1-2/h1,3-4,7-8,14-15H,5-6,9H2,(H,22,24,30);1-2H3
InChIKeySLNQNISQYGVOCK-UHFFFAOYSA-N
XLogP4.09
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342169
CID 153342408
CID 153342408
CID 171529014
CID 171529014
CID 171528812
CID 171528812
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
CID 153342190
CID 153342190
1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 153342256
4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 91206387
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937

Frequently Asked Questions

What is the IUPAC name of CID 171529083?
The IUPAC name of CID 171529083 (CID 171529083) is not available.
What is the SMILES notation for CID 171529083?
The canonical SMILES for CID 171529083 is CC.[B]C([B])(OP1OCc2cc(Cl)ccc2O1)C1CCC(n2cc(C#C)c(=S)[nH]c2=O)O1.
What is the InChIKey of CID 171529083?
The InChIKey is SLNQNISQYGVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14B2ClN2O5PS.C2H6/c1-2-10-8-23(17(24)22-16(10)30)15-6-5-14(26-15)18(19,20)28-29-25-9-11-7-12(21)3-4-13(11)27-29;1-2/h1,3-4,7-8,14-15H,5-6,9H2,(H,22,24,30);1-2H3.
What are the key properties of CID 171529083?
CID 171529083 has a molecular weight of 488.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171529083 is sourced from PubChem (CID 171529083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).