CID 174062918

C21H22BN10O11P2+ — CID 174062918

About CID 174062918

CID 174062918 (PubChem CID 174062918) has the molecular formula C21H22BN10O11P2+ and a molecular weight of 663.23 g/mol.

Molecular Properties

• Compound Name: CID 174062918
• PubChem CID: 174062918
• Molecular Formula: C21H22BN10O11P2+
• Molecular Weight: 663.23 g/mol
• Exact Mass: 663.10
• IUPAC Name: —
• SMILES: [B]P1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3O[P+](=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O1)C2O
• InChI: InChI=1S/C21H21BN10O11P2/c22-45(36)39-3-21-2-37-12(19(41-21)31-5-27-8-14(23)25-4-26-15(8)31)13(21)42-44(35)38-1-7-10(33)11(43-45)18(40-7)32-6-28-9-16(32)29-20(24)30-17(9)34/h4-7,10-13,18-19,33H,1-3H2,(H4-,23,24,25,26,29,30,34)/p+1
• InChIKey: NENHCEAWLFHBEQ-UHFFFAOYSA-O
• XLogP: -1.20
• TPSA: 278.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.23
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 174062918?

The IUPAC name of CID 174062918 (CID 174062918) is not available.

What is the SMILES notation for CID 174062918?

The canonical SMILES for CID 174062918 is [B]P1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3O[P+](=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O1)C2O.

What is the InChIKey of CID 174062918?

The InChIKey is NENHCEAWLFHBEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21BN10O11P2/c22-45(36)39-3-21-2-37-12(19(41-21)31-5-27-8-14(23)25-4-26-15(8)31)13(21)42-44(35)38-1-7-10(33)11(43-45)18(40-7)32-6-28-9-16(32)29-20(24)30-17(9)34/h4-7,10-13,18-19,33H,1-3H2,(H4-,23,24,25,26,29,30,34)/p+1.

What are the key properties of CID 174062918?

CID 174062918 has a molecular weight of 663.23 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174062918 is sourced from PubChem (CID 174062918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).