[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid

C20H26FN4O9PS — CID 130297976

About [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid

[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid (PubChem CID 130297976) has the molecular formula C20H26FN4O9PS and a molecular weight of 548.49 g/mol. Its IUPAC name is [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid
• PubChem CID: 130297976
• Molecular Formula: C20H26FN4O9PS
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.11
• IUPAC Name: [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid
• SMILES: COC(=O)C(C)(C)NP(=O)(O)OOc1ccccc1OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C20H26FN4O9PS/c1-20(2,18(27)31-3)24-35(29,30)34-33-12-7-5-4-6-11(12)32-10-13-16(26)15(21)17(36-13)25-9-8-14(22)23-19(25)28/h4-9,13,15-17,26H,10H2,1-3H3,(H2,22,23,28)(H2,24,29,30)/t13-,15+,16-,17-/m1/s1
• InChIKey: XUTGFCSGOJZKAZ-XLNGHYISSA-N
• XLogP: 1.17
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid?

The IUPAC name of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid (CID 130297976) is [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid.

What is the SMILES notation for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid?

The canonical SMILES for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid is COC(=O)C(C)(C)NP(=O)(O)OOc1ccccc1OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid?

The InChIKey is XUTGFCSGOJZKAZ-XLNGHYISSA-N. The full InChI is InChI=1S/C20H26FN4O9PS/c1-20(2,18(27)31-3)24-35(29,30)34-33-12-7-5-4-6-11(12)32-10-13-16(26)15(21)17(36-13)25-9-8-14(22)23-19(25)28/h4-9,13,15-17,26H,10H2,1-3H3,(H2,22,23,28)(H2,24,29,30)/t13-,15+,16-,17-/m1/s1.

What are the key properties of [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid?

[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid has a molecular weight of 548.49 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-(1-methoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid is sourced from PubChem (CID 130297976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).