N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate

C12H29NO12P2 — CID 57325776

About N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate

N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate (PubChem CID 57325776) has the molecular formula C12H29NO12P2 and a molecular weight of 441.31 g/mol. Its IUPAC name is N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate
• PubChem CID: 57325776
• Molecular Formula: C12H29NO12P2
• Molecular Weight: 441.31 g/mol
• Exact Mass: 441.12
• IUPAC Name: N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate
• SMILES: CCN(CC)CC.O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)C(O)O[C@@H]1CO
• InChI: InChI=1S/C6H15N.C6H14O12P2/c1-4-7(5-2)6-3;7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h4-6H2,1-3H3;2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t;2-,3-,4-,5-,6?/m.1/s1
• InChIKey: LNMMRGNLWIRFPK-PJUWRAJGSA-N
• XLogP: -1.64
• TPSA: 206.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.31
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate?

The IUPAC name of N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate (CID 57325776) is N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate.

What is the SMILES notation for N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate?

The canonical SMILES for N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate is CCN(CC)CC.O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)C(O)O[C@@H]1CO.

What is the InChIKey of N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate?

The InChIKey is LNMMRGNLWIRFPK-PJUWRAJGSA-N. The full InChI is InChI=1S/C6H15N.C6H14O12P2/c1-4-7(5-2)6-3;7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h4-6H2,1-3H3;2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t;2-,3-,4-,5-,6?/m.1/s1.

What are the key properties of N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate?

N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate has a molecular weight of 441.31 g/mol, XLogP of -1.64, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-phosphonooxyoxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 57325776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).