CID 11455863

C20H25BN7O10P- — CID 11455863

About CID 11455863

CID 11455863 (PubChem CID 11455863) has the molecular formula C20H25BN7O10P- and a molecular weight of 565.25 g/mol.

Molecular Properties

• Compound Name: CID 11455863
• PubChem CID: 11455863
• Molecular Formula: C20H25BN7O10P-
• Molecular Weight: 565.25 g/mol
• Exact Mass: 565.15
• IUPAC Name: —
• SMILES: [B-]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C20H25BN7O10P/c1-9-5-27(19(32)23-17(9)30)15-3-11(25-26-22)14(37-15)8-35-39(21,34)38-12-4-16(36-13(12)7-29)28-6-10(2)18(31)24-20(28)33/h5-6,11-16,29H,3-4,7-8H2,1-2H3,(H,23,30,32)(H,24,31,33)/q-1/t11-,12-,13+,14+,15+,16+,39?/m0/s1
• InChIKey: MWVXKJQSHBSOHR-RRVCXKCMSA-N
• XLogP: -0.37
• TPSA: 232.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.25
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 11455863?

The IUPAC name of CID 11455863 (CID 11455863) is not available.

What is the SMILES notation for CID 11455863?

The canonical SMILES for CID 11455863 is [B-]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of CID 11455863?

The InChIKey is MWVXKJQSHBSOHR-RRVCXKCMSA-N. The full InChI is InChI=1S/C20H25BN7O10P/c1-9-5-27(19(32)23-17(9)30)15-3-11(25-26-22)14(37-15)8-35-39(21,34)38-12-4-16(36-13(12)7-29)28-6-10(2)18(31)24-20(28)33/h5-6,11-16,29H,3-4,7-8H2,1-2H3,(H,23,30,32)(H,24,31,33)/q-1/t11-,12-,13+,14+,15+,16+,39?/m0/s1.

What are the key properties of CID 11455863?

CID 11455863 has a molecular weight of 565.25 g/mol, XLogP of -0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 11455863 is sourced from PubChem (CID 11455863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).