CID 166002037

C21H24BFN10O10P2S- — CID 166002037

About CID 166002037

CID 166002037 (PubChem CID 166002037) has the molecular formula C21H24BFN10O10P2S- and a molecular weight of 700.31 g/mol.

Molecular Properties

• Compound Name: CID 166002037
• PubChem CID: 166002037
• Molecular Formula: C21H24BFN10O10P2S-
• Molecular Weight: 700.31 g/mol
• Exact Mass: 700.10
• IUPAC Name: —
• SMILES: [B-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC
• InChI: InChI=1S/C21H24BFN10O10P2S/c1-37-13-8-2-38-44(22,35)42-12-7(40-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)3-39-45(36,46)43-14(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,36,46)(H2,24,26,27)(H3,25,30,31,34)/q-1/t7?,8?,9?,12?,13?,14?,19?,20?,44-,45?/m0/s1
• InChIKey: VAVZGTVBPOFFEV-HLRFFRJISA-N
• XLogP: -0.42
• TPSA: 261.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.31
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 166002037?

The IUPAC name of CID 166002037 (CID 166002037) is not available.

What is the SMILES notation for CID 166002037?

The canonical SMILES for CID 166002037 is [B-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.

What is the InChIKey of CID 166002037?

The InChIKey is VAVZGTVBPOFFEV-HLRFFRJISA-N. The full InChI is InChI=1S/C21H24BFN10O10P2S/c1-37-13-8-2-38-44(22,35)42-12-7(40-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)3-39-45(36,46)43-14(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,36,46)(H2,24,26,27)(H3,25,30,31,34)/q-1/t7?,8?,9?,12?,13?,14?,19?,20?,44-,45?/m0/s1.

What are the key properties of CID 166002037?

CID 166002037 has a molecular weight of 700.31 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166002037 is sourced from PubChem (CID 166002037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).