CID 171528559

C12H13B2N3O6 — CID 171528559

IUPAC—
SMILES[B]C([B])(OC(=O)CN)C1CCC(n2cc(C=O)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H13B2N3O6/c13-12(14,23-9(19)3-15)7-1-2-8(22-7)17-4-6(5-18)10(20)16-11(17)21/h4-5,7-8H,1-3,15H2,(H,16,20,21)
InChIKeyOQLQEGVKPOLJQM-UHFFFAOYSA-N
MW316.88 g/mol
LogP-2.48
Rot. Bonds5

About CID 171528559

CID 171528559 (PubChem CID 171528559) has the molecular formula C12H13B2N3O6 and a molecular weight of 316.88 g/mol.

Molecular Properties

Compound NameCID 171528559
PubChem CID171528559
Molecular FormulaC12H13B2N3O6
Molecular Weight316.88 g/mol
Exact Mass317.10
IUPAC Name—
SMILES[B]C([B])(OC(=O)CN)C1CCC(n2cc(C=O)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H13B2N3O6/c13-12(14,23-9(19)3-15)7-1-2-8(22-7)17-4-6(5-18)10(20)16-11(17)21/h4-5,7-8H,1-3,15H2,(H,16,20,21)
InChIKeyOQLQEGVKPOLJQM-UHFFFAOYSA-N
XLogP-2.48
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
CID 171529054
CID 153342302
CID 153342302
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
CID 156804470
CID 156804470
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[(2S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 59806215
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
CID 171528930
CID 171528930
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481

Frequently Asked Questions

What is the IUPAC name of CID 171528559?
The IUPAC name of CID 171528559 (CID 171528559) is not available.
What is the SMILES notation for CID 171528559?
The canonical SMILES for CID 171528559 is [B]C([B])(OC(=O)CN)C1CCC(n2cc(C=O)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171528559?
The InChIKey is OQLQEGVKPOLJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B2N3O6/c13-12(14,23-9(19)3-15)7-1-2-8(22-7)17-4-6(5-18)10(20)16-11(17)21/h4-5,7-8H,1-3,15H2,(H,16,20,21).
What are the key properties of CID 171528559?
CID 171528559 has a molecular weight of 316.88 g/mol, XLogP of -2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528559 is sourced from PubChem (CID 171528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).