CID 163423892

C22H24B2FN9O10P2 — CID 163423892

About CID 163423892

CID 163423892 (PubChem CID 163423892) has the molecular formula C22H24B2FN9O10P2 and a molecular weight of 677.06 g/mol.

Molecular Properties

• Compound Name: CID 163423892
• PubChem CID: 163423892
• Molecular Formula: C22H24B2FN9O10P2
• Molecular Weight: 677.06 g/mol
• Exact Mass: 677.13
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1
• InChI: InChI=1S/C22H24B2FN9O10P2/c1-38-16-15-10(42-21(16)34-7-30-13-18(34)31-22(27)32-19(13)35)5-40-45(23,36)43-14-9(4-39-46(24,37)44-15)41-20(11(14)25)33-6-29-12-8(26)2-3-28-17(12)33/h2-3,6-7,9-11,14-16,20-21H,4-5H2,1H3,(H2,26,28)(H3,27,31,32,35)/t9-,10-,11+,14?,15+,16?,20-,21-,45?,46?/m1/s1
• InChIKey: XZRHRAHNWNHOHP-PGIWQJMCSA-N
• XLogP: 0.25
• TPSA: 245.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.06
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163423892?

The IUPAC name of CID 163423892 (CID 163423892) is not available.

What is the SMILES notation for CID 163423892?

The canonical SMILES for CID 163423892 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.

What is the InChIKey of CID 163423892?

The InChIKey is XZRHRAHNWNHOHP-PGIWQJMCSA-N. The full InChI is InChI=1S/C22H24B2FN9O10P2/c1-38-16-15-10(42-21(16)34-7-30-13-18(34)31-22(27)32-19(13)35)5-40-45(23,36)43-14-9(4-39-46(24,37)44-15)41-20(11(14)25)33-6-29-12-8(26)2-3-28-17(12)33/h2-3,6-7,9-11,14-16,20-21H,4-5H2,1H3,(H2,26,28)(H3,27,31,32,35)/t9-,10-,11+,14?,15+,16?,20-,21-,45?,46?/m1/s1.

What are the key properties of CID 163423892?

CID 163423892 has a molecular weight of 677.06 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163423892 is sourced from PubChem (CID 163423892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).