CID 18731557

C12H23BNO7P — CID 18731557

IUPAC—
SMILES[B]C1OC(COC)C(O[P+]([O-])(O)OC)C1NC(=O)C(C)(C)C
InChIInChI=1S/C12H23BNO7P/c1-12(2,3)11(15)14-8-9(21-22(16,17)19-5)7(6-18-4)20-10(8)13/h7-10H,6H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyCOFMPWLBNNZWAR-UHFFFAOYSA-N
MW335.10 g/mol
LogP-0.88
Rot. Bonds6

About CID 18731557

CID 18731557 (PubChem CID 18731557) has the molecular formula C12H23BNO7P and a molecular weight of 335.10 g/mol.

Molecular Properties

Compound NameCID 18731557
PubChem CID18731557
Molecular FormulaC12H23BNO7P
Molecular Weight335.10 g/mol
Exact Mass335.13
IUPAC Name—
SMILES[B]C1OC(COC)C(O[P+]([O-])(O)OC)C1NC(=O)C(C)(C)C
InChIInChI=1S/C12H23BNO7P/c1-12(2,3)11(15)14-8-9(21-22(16,17)19-5)7(6-18-4)20-10(8)13/h7-10H,6H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyCOFMPWLBNNZWAR-UHFFFAOYSA-N
XLogP-0.88
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 18731557?
The IUPAC name of CID 18731557 (CID 18731557) is not available.
What is the SMILES notation for CID 18731557?
The canonical SMILES for CID 18731557 is [B]C1OC(COC)C(O[P+]([O-])(O)OC)C1NC(=O)C(C)(C)C.
What is the InChIKey of CID 18731557?
The InChIKey is COFMPWLBNNZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BNO7P/c1-12(2,3)11(15)14-8-9(21-22(16,17)19-5)7(6-18-4)20-10(8)13/h7-10H,6H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of CID 18731557?
CID 18731557 has a molecular weight of 335.10 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18731557 is sourced from PubChem (CID 18731557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).