bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate

C26H51N2O13P — CID 155091222

About bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate

bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate (PubChem CID 155091222) has the molecular formula C26H51N2O13P and a molecular weight of 630.67 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
• PubChem CID: 155091222
• Molecular Formula: C26H51N2O13P
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.31
• IUPAC Name: bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC.CCN(CC)CC
• InChI: InChI=1S/C14H21O13P.2C6H15N/c1-6(15)22-5-10-11(23-7(2)16)12(24-8(3)17)13(25-9(4)18)14(26-10)27-28(19,20)21;2*1-4-7(5-2)6-3/h10-14H,5H2,1-4H3,(H2,19,20,21);2*4-6H2,1-3H3/t10-,11-,12+,13+,14+;;/m1../s1
• InChIKey: UVIFYKPXGYWADD-QAZNCASESA-N
• XLogP: 1.88
• TPSA: 187.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate?

The IUPAC name of bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate (CID 155091222) is bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate.

What is the SMILES notation for bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate?

The canonical SMILES for bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC.CCN(CC)CC.

What is the InChIKey of bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate?

The InChIKey is UVIFYKPXGYWADD-QAZNCASESA-N. The full InChI is InChI=1S/C14H21O13P.2C6H15N/c1-6(15)22-5-10-11(23-7(2)16)12(24-8(3)17)13(25-9(4)18)14(26-10)27-28(19,20)21;2*1-4-7(5-2)6-3/h10-14H,5H2,1-4H3,(H2,19,20,21);2*4-6H2,1-3H3/t10-,11-,12+,13+,14+;;/m1../s1.

What are the key properties of bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate?

bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate has a molecular weight of 630.67 g/mol, XLogP of 1.88, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155091222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).