CID 90176335

C6H15BNO12P3 — CID 90176335

IUPAC—
SMILES[B][C@@H]1N[C@H](C(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15BNO12P3/c1-2(3-4(9)5(10)6(7)8-3)18-22(14,15)20-23(16,17)19-21(11,12)13/h2-6,8-10H,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1
InChIKeySNSNEXOKMYZBIK-UIFWKFPGSA-N
MW396.92 g/mol
LogP-2.09
Rot. Bonds7

About CID 90176335

CID 90176335 (PubChem CID 90176335) has the molecular formula C6H15BNO12P3 and a molecular weight of 396.92 g/mol.

Molecular Properties

Compound NameCID 90176335
PubChem CID90176335
Molecular FormulaC6H15BNO12P3
Molecular Weight396.92 g/mol
Exact Mass396.99
IUPAC Name—
SMILES[B][C@@H]1N[C@H](C(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15BNO12P3/c1-2(3-4(9)5(10)6(7)8-3)18-22(14,15)20-23(16,17)19-21(11,12)13/h2-6,8-10H,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1
InChIKeySNSNEXOKMYZBIK-UIFWKFPGSA-N
XLogP-2.09
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 90176335?
The IUPAC name of CID 90176335 (CID 90176335) is not available.
What is the SMILES notation for CID 90176335?
The canonical SMILES for CID 90176335 is [B][C@@H]1N[C@H](C(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176335?
The InChIKey is SNSNEXOKMYZBIK-UIFWKFPGSA-N. The full InChI is InChI=1S/C6H15BNO12P3/c1-2(3-4(9)5(10)6(7)8-3)18-22(14,15)20-23(16,17)19-21(11,12)13/h2-6,8-10H,1H3,(H,14,15)(H,16,17)(H2,11,12,13)/t2?,3-,4-,5-,6-/m1/s1.
What are the key properties of CID 90176335?
CID 90176335 has a molecular weight of 396.92 g/mol, XLogP of -2.09, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176335 is sourced from PubChem (CID 90176335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).