CID 153341880

C17H19B2FN2O6PS+ — CID 153341880

IUPAC—
SMILES[B]CO[P+]1(O)OCc2cccc(C)c2O1.[B][C@@H]1CCC(n2cc(F)c(=S)[nH]c2=O)O1
InChIInChI=1S/C9H11BO4P.C8H8BFN2O2S/c1-7-3-2-4-8-5-12-15(11,13-6-10)14-9(7)8;9-5-1-2-6(14-5)12-3-4(10)7(15)11-8(12)13/h2-4,11H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,15)/q+1;/t;5-,6?/m.0/s1
InChIKeyGESPYDFSOGMKNF-CUUSOBIJSA-N
MW451.01 g/mol
LogP2.57
Rot. Bonds3

About CID 153341880

CID 153341880 (PubChem CID 153341880) has the molecular formula C17H19B2FN2O6PS+ and a molecular weight of 451.01 g/mol.

Molecular Properties

Compound NameCID 153341880
PubChem CID153341880
Molecular FormulaC17H19B2FN2O6PS+
Molecular Weight451.01 g/mol
Exact Mass451.09
IUPAC Name—
SMILES[B]CO[P+]1(O)OCc2cccc(C)c2O1.[B][C@@H]1CCC(n2cc(F)c(=S)[nH]c2=O)O1
InChIInChI=1S/C9H11BO4P.C8H8BFN2O2S/c1-7-3-2-4-8-5-12-15(11,13-6-10)14-9(7)8;9-5-1-2-6(14-5)12-3-4(10)7(15)11-8(12)13/h2-4,11H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,15)/q+1;/t;5-,6?/m.0/s1
InChIKeyGESPYDFSOGMKNF-CUUSOBIJSA-N
XLogP2.57
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze CID 153341880 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171528932
CID 171528932
CID 156804290
CID 156804290
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
(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 171528845
CID 171528845
1-[5-[(2-hydroxy-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 171528693
CID 171528801
CID 171528801
1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342383
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 146835234
actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 59896367

Frequently Asked Questions

What is the IUPAC name of CID 153341880?
The IUPAC name of CID 153341880 (CID 153341880) is not available.
What is the SMILES notation for CID 153341880?
The canonical SMILES for CID 153341880 is [B]CO[P+]1(O)OCc2cccc(C)c2O1.[B][C@@H]1CCC(n2cc(F)c(=S)[nH]c2=O)O1.
What is the InChIKey of CID 153341880?
The InChIKey is GESPYDFSOGMKNF-CUUSOBIJSA-N. The full InChI is InChI=1S/C9H11BO4P.C8H8BFN2O2S/c1-7-3-2-4-8-5-12-15(11,13-6-10)14-9(7)8;9-5-1-2-6(14-5)12-3-4(10)7(15)11-8(12)13/h2-4,11H,5-6H2,1H3;3,5-6H,1-2H2,(H,11,13,15)/q+1;/t;5-,6?/m.0/s1.
What are the key properties of CID 153341880?
CID 153341880 has a molecular weight of 451.01 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153341880 is sourced from PubChem (CID 153341880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).