CID 174062913

C21H24BFN10O10P2 — CID 174062913

About CID 174062913

CID 174062913 (PubChem CID 174062913) has the molecular formula C21H24BFN10O10P2 and a molecular weight of 668.24 g/mol.

Molecular Properties

• Compound Name: CID 174062913
• PubChem CID: 174062913
• Molecular Formula: C21H24BFN10O10P2
• Molecular Weight: 668.24 g/mol
• Exact Mass: 668.12
• IUPAC Name: —
• SMILES: [B][P@@]1OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@H]2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)[C@H]2OC
• InChI: InChI=1S/C21H24BFN10O10P2/c1-37-13-8-3-39-45(35,36)43-12-7(40-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)2-38-44(22)42-14(13)20(41-8)33-6-29-11-17(33)30-21(25)31-18(11)34/h4-9,12-14,19-20H,2-3H2,1H3,(H,35,36)(H2,24,26,27)(H3,25,30,31,34)/t7?,8?,9-,12-,13-,14-,19+,20?,44-/m0/s1
• InChIKey: CCIPZHVGYRASFR-BXVGIWPNSA-N
• XLogP: -0.42
• TPSA: 261.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.24
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	4
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 174062913?

The IUPAC name of CID 174062913 (CID 174062913) is not available.

What is the SMILES notation for CID 174062913?

The canonical SMILES for CID 174062913 is [B][P@@]1OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@H]2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)[C@H]2OC.

What is the InChIKey of CID 174062913?

The InChIKey is CCIPZHVGYRASFR-BXVGIWPNSA-N. The full InChI is InChI=1S/C21H24BFN10O10P2/c1-37-13-8-3-39-45(35,36)43-12-7(40-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)2-38-44(22)42-14(13)20(41-8)33-6-29-11-17(33)30-21(25)31-18(11)34/h4-9,12-14,19-20H,2-3H2,1H3,(H,35,36)(H2,24,26,27)(H3,25,30,31,34)/t7?,8?,9-,12-,13-,14-,19+,20?,44-/m0/s1.

What are the key properties of CID 174062913?

CID 174062913 has a molecular weight of 668.24 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174062913 is sourced from PubChem (CID 174062913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).