CID 165414728

C20H22BFN10O9P2S- — CID 165414728

About CID 165414728

CID 165414728 (PubChem CID 165414728) has the molecular formula C20H22BFN10O9P2S- and a molecular weight of 670.28 g/mol.

Molecular Properties

• Compound Name: CID 165414728
• PubChem CID: 165414728
• Molecular Formula: C20H22BFN10O9P2S-
• Molecular Weight: 670.28 g/mol
• Exact Mass: 670.08
• IUPAC Name: —
• SMILES: [B-][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
• InChI: InChI=1S/C20H22BFN10O9P2S/c21-42(34)36-1-8-14(12(33)20(39-8)32-6-30-11-16(24)26-4-28-18(11)32)41-43(35,44)37-2-7-13(40-42)9(22)19(38-7)31-5-29-10-15(23)25-3-27-17(10)31/h3-9,12-14,19-20,33H,1-2H2,(H,35,44)(H2,23,25,27)(H2,24,26,28)/q-1/t7-,8-,9?,12?,13+,14+,19-,20-,42-,43?/m1/s1
• InChIKey: IQBAPLGPIARKKA-UIHGEYJASA-N
• XLogP: -0.37
• TPSA: 252.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	-0.37
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 165414728?

The IUPAC name of CID 165414728 (CID 165414728) is not available.

What is the SMILES notation for CID 165414728?

The canonical SMILES for CID 165414728 is [B-][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.

What is the InChIKey of CID 165414728?

The InChIKey is IQBAPLGPIARKKA-UIHGEYJASA-N. The full InChI is InChI=1S/C20H22BFN10O9P2S/c21-42(34)36-1-8-14(12(33)20(39-8)32-6-30-11-16(24)26-4-28-18(11)32)41-43(35,44)37-2-7-13(40-42)9(22)19(38-7)31-5-29-10-15(23)25-3-27-17(10)31/h3-9,12-14,19-20,33H,1-2H2,(H,35,44)(H2,23,25,27)(H2,24,26,28)/q-1/t7-,8-,9?,12?,13+,14+,19-,20-,42-,43?/m1/s1.

What are the key properties of CID 165414728?

CID 165414728 has a molecular weight of 670.28 g/mol, XLogP of -0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165414728 is sourced from PubChem (CID 165414728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).