CID 71733825

C11H11BCl3N5Na4O11P3 — CID 71733825

About CID 71733825

CID 71733825 (PubChem CID 71733825) has the molecular formula C11H11BCl3N5Na4O11P3 and a molecular weight of 691.29 g/mol.

Molecular Properties

• Compound Name: CID 71733825
• PubChem CID: 71733825
• Molecular Formula: C11H11BCl3N5Na4O11P3
• Molecular Weight: 691.29 g/mol
• Exact Mass: 689.84
• IUPAC Name: —
• SMILES: [B-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C11H14BCl3N5O11P3.4Na/c12-34(28,31-33(26,27)11(14,15)32(23,24)25)29-1-3-5(21)6(22)9(30-3)20-2-17-4-7(16)18-10(13)19-8(4)20;;;;/h2-3,5-6,9,21-22H,1H2,(H,26,27)(H2,16,18,19)(H2,23,24,25);;;;/q-1;4*+1/p-3/t3-,5-,6-,9-,34-;;;;/m1..../s1
• InChIKey: JONUVHKBOCFBEE-MRQVWWNCSA-K
• XLogP: -13.44
• TPSA: 258.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.29
LogP ≤ 5	-13.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 71733825?

The IUPAC name of CID 71733825 (CID 71733825) is not available.

What is the SMILES notation for CID 71733825?

The canonical SMILES for CID 71733825 is [B-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of CID 71733825?

The InChIKey is JONUVHKBOCFBEE-MRQVWWNCSA-K. The full InChI is InChI=1S/C11H14BCl3N5O11P3.4Na/c12-34(28,31-33(26,27)11(14,15)32(23,24)25)29-1-3-5(21)6(22)9(30-3)20-2-17-4-7(16)18-10(13)19-8(4)20;;;;/h2-3,5-6,9,21-22H,1H2,(H,26,27)(H2,16,18,19)(H2,23,24,25);;;;/q-1;4*+1/p-3/t3-,5-,6-,9-,34-;;;;/m1..../s1.

What are the key properties of CID 71733825?

CID 71733825 has a molecular weight of 691.29 g/mol, XLogP of -13.44, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 71733825 is sourced from PubChem (CID 71733825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).