CID 171528845

C9H15B2FN2O10P2+2 — CID 171528845

IUPAC—
SMILES[B]CO[P+](O)(O)O[P+](O)(O)O.[B][C@@H]1CCC(n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C8H8BFN2O3.CH7BO7P2/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-8-11(6,7)9-10(3,4)5/h3,5-6H,1-2H2,(H,11,13,14);3-7H,1H2/q;+2/t5-,6?;/m0./s1
InChIKeyVCDVDKDZEXFESZ-GNVLWMSISA-N
MW413.79 g/mol
LogP-2.06
Rot. Bonds5

About CID 171528845

CID 171528845 (PubChem CID 171528845) has the molecular formula C9H15B2FN2O10P2+2 and a molecular weight of 413.79 g/mol.

Molecular Properties

Compound NameCID 171528845
PubChem CID171528845
Molecular FormulaC9H15B2FN2O10P2+2
Molecular Weight413.79 g/mol
Exact Mass414.04
IUPAC Name—
SMILES[B]CO[P+](O)(O)O[P+](O)(O)O.[B][C@@H]1CCC(n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C8H8BFN2O3.CH7BO7P2/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-8-11(6,7)9-10(3,4)5/h3,5-6H,1-2H2,(H,11,13,14);3-7H,1H2/q;+2/t5-,6?;/m0./s1
InChIKeyVCDVDKDZEXFESZ-GNVLWMSISA-N
XLogP-2.06
TPSA183.70 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.79
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium;methanol
CID 171528817
CID 153342045
CID 153342045
CID 171528932
CID 171528932
CID 153342271
CID 153342271
CID 156804470
CID 156804470
5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
CID 171529062
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
CID 171528701
CID 171528701
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739

Frequently Asked Questions

What is the IUPAC name of CID 171528845?
The IUPAC name of CID 171528845 (CID 171528845) is not available.
What is the SMILES notation for CID 171528845?
The canonical SMILES for CID 171528845 is [B]CO[P+](O)(O)O[P+](O)(O)O.[B][C@@H]1CCC(n2cc(F)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171528845?
The InChIKey is VCDVDKDZEXFESZ-GNVLWMSISA-N. The full InChI is InChI=1S/C8H8BFN2O3.CH7BO7P2/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-8-11(6,7)9-10(3,4)5/h3,5-6H,1-2H2,(H,11,13,14);3-7H,1H2/q;+2/t5-,6?;/m0./s1.
What are the key properties of CID 171528845?
CID 171528845 has a molecular weight of 413.79 g/mol, XLogP of -2.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528845 is sourced from PubChem (CID 171528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).