CID 90785572

C9H22NO16P4-3 — CID 90785572

About CID 90785572

CID 90785572 (PubChem CID 90785572) has the molecular formula C9H22NO16P4-3 and a molecular weight of 524.16 g/mol.

Molecular Properties

• Compound Name: CID 90785572
• PubChem CID: 90785572
• Molecular Formula: C9H22NO16P4-3
• Molecular Weight: 524.16 g/mol
• Exact Mass: 523.99
• IUPAC Name: —
• SMILES: CNCC(COP(=O)=O)COP(=O)=O.COP(=O)(O)OC[O-].COP(=O)([O-])OC[O-]
• InChI: InChI=1S/C5H11NO6P2.2C2H6O5P/c1-6-2-5(3-11-13(7)8)4-12-14(9)10;2*1-6-8(4,5)7-2-3/h5-6H,2-4H2,1H3;2*2H2,1H3,(H,4,5)/q;2*-1/p-1
• InChIKey: HTELSOQMYJEFBJ-UHFFFAOYSA-M
• XLogP: -1.47
• TPSA: 259.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.16
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 90785572?

The IUPAC name of CID 90785572 (CID 90785572) is not available.

What is the SMILES notation for CID 90785572?

The canonical SMILES for CID 90785572 is CNCC(COP(=O)=O)COP(=O)=O.COP(=O)(O)OC[O-].COP(=O)([O-])OC[O-].

What is the InChIKey of CID 90785572?

The InChIKey is HTELSOQMYJEFBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO6P2.2C2H6O5P/c1-6-2-5(3-11-13(7)8)4-12-14(9)10;2*1-6-8(4,5)7-2-3/h5-6H,2-4H2,1H3;2*2H2,1H3,(H,4,5)/q;2*-1/p-1.

What are the key properties of CID 90785572?

CID 90785572 has a molecular weight of 524.16 g/mol, XLogP of -1.47, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 90785572 is sourced from PubChem (CID 90785572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).