CID 90176337

C5H11BNO6P — CID 90176337

IUPAC—
SMILES[B][C@@H]1N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H11BNO6P/c6-5-4(9)3(8)2(7-5)1-13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/t2-,3-,4-,5-/m1/s1
InChIKeyABSGFVMNQCVMSK-TXICZTDVSA-N
MW222.93 g/mol
LogP-2.72
Rot. Bonds3

About CID 90176337

CID 90176337 (PubChem CID 90176337) has the molecular formula C5H11BNO6P and a molecular weight of 222.93 g/mol.

Molecular Properties

Compound NameCID 90176337
PubChem CID90176337
Molecular FormulaC5H11BNO6P
Molecular Weight222.93 g/mol
Exact Mass223.04
IUPAC Name—
SMILES[B][C@@H]1N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C5H11BNO6P/c6-5-4(9)3(8)2(7-5)1-13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/t2-,3-,4-,5-/m1/s1
InChIKeyABSGFVMNQCVMSK-TXICZTDVSA-N
XLogP-2.72
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.93
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 90176337?
The IUPAC name of CID 90176337 (CID 90176337) is not available.
What is the SMILES notation for CID 90176337?
The canonical SMILES for CID 90176337 is [B][C@@H]1N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176337?
The InChIKey is ABSGFVMNQCVMSK-TXICZTDVSA-N. The full InChI is InChI=1S/C5H11BNO6P/c6-5-4(9)3(8)2(7-5)1-13-14(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/t2-,3-,4-,5-/m1/s1.
What are the key properties of CID 90176337?
CID 90176337 has a molecular weight of 222.93 g/mol, XLogP of -2.72, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176337 is sourced from PubChem (CID 90176337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).