CID 171528930

C16H14B2ClN2O7P — CID 171528930

IUPAC—
SMILES[B]C([B])(OP1(=O)OCc2ccccc2O1)C1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H14B2ClN2O7P/c17-16(18,28-29(24)25-8-9-3-1-2-4-11(9)27-29)12-5-6-13(26-12)21-7-10(19)14(22)20-15(21)23/h1-4,7,12-13H,5-6,8H2,(H,20,22,23)
InChIKeyHRHFUPVGLBPSSK-UHFFFAOYSA-N
MW434.35 g/mol
LogP1.59
Rot. Bonds4

About CID 171528930

CID 171528930 (PubChem CID 171528930) has the molecular formula C16H14B2ClN2O7P and a molecular weight of 434.35 g/mol.

Molecular Properties

Compound NameCID 171528930
PubChem CID171528930
Molecular FormulaC16H14B2ClN2O7P
Molecular Weight434.35 g/mol
Exact Mass434.04
IUPAC Name—
SMILES[B]C([B])(OP1(=O)OCc2ccccc2O1)C1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H14B2ClN2O7P/c17-16(18,28-29(24)25-8-9-3-1-2-4-11(9)27-29)12-5-6-13(26-12)21-7-10(19)14(22)20-15(21)23/h1-4,7,12-13H,5-6,8H2,(H,20,22,23)
InChIKeyHRHFUPVGLBPSSK-UHFFFAOYSA-N
XLogP1.59
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804466
2-[(2-methylpropan-2-yl)oxy]-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
CID 70933940
5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118302544
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
5-chloro-1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 158413401
CID 153342271
CID 153342271
1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177261355
1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123328593
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 160924345
5-chloro-1-[(2R,5S)-5-[fluoro(hydroxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 69173347
CID 171528559
CID 171528559

Frequently Asked Questions

What is the IUPAC name of CID 171528930?
The IUPAC name of CID 171528930 (CID 171528930) is not available.
What is the SMILES notation for CID 171528930?
The canonical SMILES for CID 171528930 is [B]C([B])(OP1(=O)OCc2ccccc2O1)C1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171528930?
The InChIKey is HRHFUPVGLBPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2ClN2O7P/c17-16(18,28-29(24)25-8-9-3-1-2-4-11(9)27-29)12-5-6-13(26-12)21-7-10(19)14(22)20-15(21)23/h1-4,7,12-13H,5-6,8H2,(H,20,22,23).
What are the key properties of CID 171528930?
CID 171528930 has a molecular weight of 434.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528930 is sourced from PubChem (CID 171528930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).