CID 174194650

C22H24BF2N9O7P2S — CID 174194650

About CID 174194650

CID 174194650 (PubChem CID 174194650) has the molecular formula C22H24BF2N9O7P2S and a molecular weight of 669.31 g/mol.

Molecular Properties

• Compound Name: CID 174194650
• PubChem CID: 174194650
• Molecular Formula: C22H24BF2N9O7P2S
• Molecular Weight: 669.31 g/mol
• Exact Mass: 669.11
• IUPAC Name: —
• SMILES: [B][P@]1(=O)C[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(O)(=S)O[C@@H]2[C@@H](CO1)OC(n1cnc3c(N)ccnc31)[C@@H]2F
• InChI: InChI=1S/C22H24BF2N9O7P2S/c23-42(35)5-9-11(39-21(13(9)24)34-8-32-16-18(27)29-6-30-20(16)34)3-38-43(36,44)41-17-12(4-37-42)40-22(14(17)25)33-7-31-15-10(26)1-2-28-19(15)33/h1-2,6-9,11-14,17,21-22H,3-5H2,(H2,26,28)(H,36,44)(H2,27,29,30)/t9-,11-,12-,13-,14-,17-,21-,22?,42+,43?/m1/s1
• InChIKey: KNIKQUHIIMMZPE-PGZDAJCTSA-N
• XLogP: 1.53
• TPSA: 209.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.31
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 174194650?

The IUPAC name of CID 174194650 (CID 174194650) is not available.

What is the SMILES notation for CID 174194650?

The canonical SMILES for CID 174194650 is [B][P@]1(=O)C[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(O)(=S)O[C@@H]2[C@@H](CO1)OC(n1cnc3c(N)ccnc31)[C@@H]2F.

What is the InChIKey of CID 174194650?

The InChIKey is KNIKQUHIIMMZPE-PGZDAJCTSA-N. The full InChI is InChI=1S/C22H24BF2N9O7P2S/c23-42(35)5-9-11(39-21(13(9)24)34-8-32-16-18(27)29-6-30-20(16)34)3-38-43(36,44)41-17-12(4-37-42)40-22(14(17)25)33-7-31-15-10(26)1-2-28-19(15)33/h1-2,6-9,11-14,17,21-22H,3-5H2,(H2,26,28)(H,36,44)(H2,27,29,30)/t9-,11-,12-,13-,14-,17-,21-,22?,42+,43?/m1/s1.

What are the key properties of CID 174194650?

CID 174194650 has a molecular weight of 669.31 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174194650 is sourced from PubChem (CID 174194650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).