[[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19N2O14P3 — CID 138632159

About [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138632159) has the molecular formula C11H19N2O14P3 and a molecular weight of 496.20 g/mol. Its IUPAC name is [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 138632159
• Molecular Formula: C11H19N2O14P3
• Molecular Weight: 496.20 g/mol
• Exact Mass: 496.00
• IUPAC Name: [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC1=NC(=O)C(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1CO
• InChI: InChI=1S/C11H19N2O14P3/c12-10-5(3-14)1-6(11(16)13-10)8-2-7(15)9(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,6-9,14-15H,2-4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)
• InChIKey: QFJNCTNRBCDLFI-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 264.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.20
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138632159) is [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC1=NC(=O)C(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1CO.

What is the InChIKey of [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QFJNCTNRBCDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O14P3/c12-10-5(3-14)1-6(11(16)13-10)8-2-7(15)9(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,6-9,14-15H,2-4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19).

What are the key properties of [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 496.20 g/mol, XLogP of -1.72, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[6-amino-5-(hydroxymethyl)-2-oxo-3H-pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138632159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).