2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C15H28N3O11P2+ — CID 147471562

About 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 147471562) has the molecular formula C15H28N3O11P2+ and a molecular weight of 488.35 g/mol. Its IUPAC name is 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 147471562
• Molecular Formula: C15H28N3O11P2+
• Molecular Weight: 488.35 g/mol
• Exact Mass: 488.12
• IUPAC Name: 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: [H]/N=C1\C=CC([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC[N+](C)(C)C)C(O)C2O)C(=O)N1
• InChI: InChI=1S/C15H27N3O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-10-12(19)13(20)14(28-10)9-4-5-11(16)17-15(9)21/h4-5,9-10,12-14,19-20H,6-8H2,1-3H3,(H3-,16,17,21,22,23,24,25)/p+1/t9?,10-,12?,13?,14+/m1/s1
• InChIKey: HSCUPJMBFHFBHF-XJEMYGLKSA-O
• XLogP: -1.29
• TPSA: 204.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 147471562) is 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is [H]/N=C1\C=CC([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC[N+](C)(C)C)C(O)C2O)C(=O)N1.

What is the InChIKey of 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HSCUPJMBFHFBHF-XJEMYGLKSA-O. The full InChI is InChI=1S/C15H27N3O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-10-12(19)13(20)14(28-10)9-4-5-11(16)17-15(9)21/h4-5,9-10,12-14,19-20H,6-8H2,1-3H3,(H3-,16,17,21,22,23,24,25)/p+1/t9?,10-,12?,13?,14+/m1/s1.

What are the key properties of 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 488.35 g/mol, XLogP of -1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 147471562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).