CID 90176332

C6H13BNO6P — CID 90176332

IUPAC—
SMILES[B][C@@H]1N[C@H](C(C)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13BNO6P/c1-2(14-15(11,12)13)3-4(9)5(10)6(7)8-3/h2-6,8-10H,1H3,(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1
InChIKeyJKFRVWYADJOCKM-UIFWKFPGSA-N
MW236.96 g/mol
LogP-2.33
Rot. Bonds3

About CID 90176332

CID 90176332 (PubChem CID 90176332) has the molecular formula C6H13BNO6P and a molecular weight of 236.96 g/mol.

Molecular Properties

Compound NameCID 90176332
PubChem CID90176332
Molecular FormulaC6H13BNO6P
Molecular Weight236.96 g/mol
Exact Mass237.06
IUPAC Name—
SMILES[B][C@@H]1N[C@H](C(C)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13BNO6P/c1-2(14-15(11,12)13)3-4(9)5(10)6(7)8-3/h2-6,8-10H,1H3,(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1
InChIKeyJKFRVWYADJOCKM-UIFWKFPGSA-N
XLogP-2.33
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.96
LogP ≤ 5-2.33
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 90176332?
The IUPAC name of CID 90176332 (CID 90176332) is not available.
What is the SMILES notation for CID 90176332?
The canonical SMILES for CID 90176332 is [B][C@@H]1N[C@H](C(C)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176332?
The InChIKey is JKFRVWYADJOCKM-UIFWKFPGSA-N. The full InChI is InChI=1S/C6H13BNO6P/c1-2(14-15(11,12)13)3-4(9)5(10)6(7)8-3/h2-6,8-10H,1H3,(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1.
What are the key properties of CID 90176332?
CID 90176332 has a molecular weight of 236.96 g/mol, XLogP of -2.33, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176332 is sourced from PubChem (CID 90176332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).