CID 153342045

C11H14B2N2O7P+ — CID 153342045

IUPAC—
SMILES[B]CO[P+](O)(O)O.[B][C@@H]1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C10H9BN2O3.CH5BO4P/c1-2-6-5-13(10(15)12-9(6)14)8-4-3-7(11)16-8;2-1-6-7(3,4)5/h1,5,7-8H,3-4H2,(H,12,14,15);3-5H,1H2/q;+1/t7-,8?;/m0./s1
InChIKeyRUTHCUMQLLSJTC-JPPWUZRISA-N
MW338.84 g/mol
LogP-1.89
Rot. Bonds3

About CID 153342045

CID 153342045 (PubChem CID 153342045) has the molecular formula C11H14B2N2O7P+ and a molecular weight of 338.84 g/mol.

Molecular Properties

Compound NameCID 153342045
PubChem CID153342045
Molecular FormulaC11H14B2N2O7P+
Molecular Weight338.84 g/mol
Exact Mass339.07
IUPAC Name—
SMILES[B]CO[P+](O)(O)O.[B][C@@H]1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C10H9BN2O3.CH5BO4P/c1-2-6-5-13(10(15)12-9(6)14)8-4-3-7(11)16-8;2-1-6-7(3,4)5/h1,5,7-8H,3-4H2,(H,12,14,15);3-5H,1H2/q;+1/t7-,8?;/m0./s1
InChIKeyRUTHCUMQLLSJTC-JPPWUZRISA-N
XLogP-1.89
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 171528845
CID 171528845
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
CID 153342271
CID 153342271
CID 171528932
CID 171528932
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
CID 156804258
CID 156804258
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
CID 57300257
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401

Frequently Asked Questions

What is the IUPAC name of CID 153342045?
The IUPAC name of CID 153342045 (CID 153342045) is not available.
What is the SMILES notation for CID 153342045?
The canonical SMILES for CID 153342045 is [B]CO[P+](O)(O)O.[B][C@@H]1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 153342045?
The InChIKey is RUTHCUMQLLSJTC-JPPWUZRISA-N. The full InChI is InChI=1S/C10H9BN2O3.CH5BO4P/c1-2-6-5-13(10(15)12-9(6)14)8-4-3-7(11)16-8;2-1-6-7(3,4)5/h1,5,7-8H,3-4H2,(H,12,14,15);3-5H,1H2/q;+1/t7-,8?;/m0./s1.
What are the key properties of CID 153342045?
CID 153342045 has a molecular weight of 338.84 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342045 is sourced from PubChem (CID 153342045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).