CID 123722954

C6H13BNO5P — CID 123722954

IUPAC—
SMILES[B]C1NC(C(C)OP(=O)(O)O)CC1O
InChIInChI=1S/C6H13BNO5P/c1-3(13-14(10,11)12)4-2-5(9)6(7)8-4/h3-6,8-9H,2H2,1H3,(H2,10,11,12)
InChIKeyUHDLGPXAGWWXDM-UHFFFAOYSA-N
MW220.96 g/mol
LogP-1.30
Rot. Bonds3

About CID 123722954

CID 123722954 (PubChem CID 123722954) has the molecular formula C6H13BNO5P and a molecular weight of 220.96 g/mol.

Molecular Properties

Compound NameCID 123722954
PubChem CID123722954
Molecular FormulaC6H13BNO5P
Molecular Weight220.96 g/mol
Exact Mass221.06
IUPAC Name—
SMILES[B]C1NC(C(C)OP(=O)(O)O)CC1O
InChIInChI=1S/C6H13BNO5P/c1-3(13-14(10,11)12)4-2-5(9)6(7)8-4/h3-6,8-9H,2H2,1H3,(H2,10,11,12)
InChIKeyUHDLGPXAGWWXDM-UHFFFAOYSA-N
XLogP-1.30
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.96
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 123722954?
The IUPAC name of CID 123722954 (CID 123722954) is not available.
What is the SMILES notation for CID 123722954?
The canonical SMILES for CID 123722954 is [B]C1NC(C(C)OP(=O)(O)O)CC1O.
What is the InChIKey of CID 123722954?
The InChIKey is UHDLGPXAGWWXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BNO5P/c1-3(13-14(10,11)12)4-2-5(9)6(7)8-4/h3-6,8-9H,2H2,1H3,(H2,10,11,12).
What are the key properties of CID 123722954?
CID 123722954 has a molecular weight of 220.96 g/mol, XLogP of -1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123722954 is sourced from PubChem (CID 123722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).