N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide

C15H16F2N5O6PS — CID 86302310

About N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide

N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide (PubChem CID 86302310) has the molecular formula C15H16F2N5O6PS and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide
• PubChem CID: 86302310
• Molecular Formula: C15H16F2N5O6PS
• Molecular Weight: 463.36 g/mol
• Exact Mass: 463.05
• IUPAC Name: N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=S)NC(=O)c3cccnc3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C15H16F2N5O6PS/c16-15(17)11(23)9(28-13(15)22-5-3-10(18)20-14(22)25)7-27-29(26,30)21-12(24)8-2-1-4-19-6-8/h1-6,9,11,13,23H,7H2,(H2,18,20,25)(H2,21,24,26,30)/t9-,11-,13-,29?/m1/s1
• InChIKey: HXPYERWZLIDZGR-GGOLNUEHSA-N
• XLogP: -0.22
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide?

The IUPAC name of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide (CID 86302310) is N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide is Nc1ccn([C@@H]2O[C@H](COP(O)(=S)NC(=O)c3cccnc3)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide?

The InChIKey is HXPYERWZLIDZGR-GGOLNUEHSA-N. The full InChI is InChI=1S/C15H16F2N5O6PS/c16-15(17)11(23)9(28-13(15)22-5-3-10(18)20-14(22)25)7-27-29(26,30)21-12(24)8-2-1-4-19-6-8/h1-6,9,11,13,23H,7H2,(H2,18,20,25)(H2,21,24,26,30)/t9-,11-,13-,29?/m1/s1.

What are the key properties of N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide?

N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide has a molecular weight of 463.36 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 86302310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).