CID 171528812

C17H17B2N2O5PS — CID 171528812

IUPAC—
SMILES[B]C([B])(OP1OCc2cccc(C)c2O1)C1CCC(n2ccc(=S)[nH]c2=O)O1
InChIInChI=1S/C17H17B2N2O5PS/c1-10-3-2-4-11-9-23-27(25-15(10)11)26-17(18,19)12-5-6-14(24-12)21-8-7-13(28)20-16(21)22/h2-4,7-8,12,14H,5-6,9H2,1H3,(H,20,22,28)
InChIKeyOWJHRZPQAQIQTF-UHFFFAOYSA-N
MW414.00 g/mol
LogP2.74
Rot. Bonds4

About CID 171528812

CID 171528812 (PubChem CID 171528812) has the molecular formula C17H17B2N2O5PS and a molecular weight of 414.00 g/mol.

Molecular Properties

Compound NameCID 171528812
PubChem CID171528812
Molecular FormulaC17H17B2N2O5PS
Molecular Weight414.00 g/mol
Exact Mass414.08
IUPAC Name—
SMILES[B]C([B])(OP1OCc2cccc(C)c2O1)C1CCC(n2ccc(=S)[nH]c2=O)O1
InChIInChI=1S/C17H17B2N2O5PS/c1-10-3-2-4-11-9-23-27(25-15(10)11)26-17(18,19)12-5-6-14(24-12)21-8-7-13(28)20-16(21)22/h2-4,7-8,12,14H,5-6,9H2,1H3,(H,20,22,28)
InChIKeyOWJHRZPQAQIQTF-UHFFFAOYSA-N
XLogP2.74
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.00
LogP ≤ 52.74
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

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
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
CID 171529014
CID 171529014
CID 153342408
CID 153342408
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
CID 171529083
CID 171529083
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
1-(5-methyloxolan-2-yl)-4-sulfanylidenepyrimidin-2-one
CID 153342147
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 171528812?
The IUPAC name of CID 171528812 (CID 171528812) is not available.
What is the SMILES notation for CID 171528812?
The canonical SMILES for CID 171528812 is [B]C([B])(OP1OCc2cccc(C)c2O1)C1CCC(n2ccc(=S)[nH]c2=O)O1.
What is the InChIKey of CID 171528812?
The InChIKey is OWJHRZPQAQIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17B2N2O5PS/c1-10-3-2-4-11-9-23-27(25-15(10)11)26-17(18,19)12-5-6-14(24-12)21-8-7-13(28)20-16(21)22/h2-4,7-8,12,14H,5-6,9H2,1H3,(H,20,22,28).
What are the key properties of CID 171528812?
CID 171528812 has a molecular weight of 414.00 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528812 is sourced from PubChem (CID 171528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).