2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C19H24FN4O9P — CID 90343659

About 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 90343659) has the molecular formula C19H24FN4O9P and a molecular weight of 502.39 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 90343659
• Molecular Formula: C19H24FN4O9P
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24FN4O9P/c1-11(16(26)27)23-34(30,33-12-6-4-3-5-7-12)31-10-13-15(25)19(2,20)17(32-13)24-9-8-14(22-29)21-18(24)28/h3-9,11,13,15,17,25,29H,10H2,1-2H3,(H,23,30)(H,26,27)(H,21,22,28)/t11?,13-,15-,17-,19-,34?/m1/s1
• InChIKey: PGXZRJUJGLOAAI-XQUCRDBFSA-N
• XLogP: 1.30
• TPSA: 181.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 90343659) is 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is PGXZRJUJGLOAAI-XQUCRDBFSA-N. The full InChI is InChI=1S/C19H24FN4O9P/c1-11(16(26)27)23-34(30,33-12-6-4-3-5-7-12)31-10-13-15(25)19(2,20)17(32-13)24-9-8-14(22-29)21-18(24)28/h3-9,11,13,15,17,25,29H,10H2,1-2H3,(H,23,30)(H,26,27)(H,21,22,28)/t11?,13-,15-,17-,19-,34?/m1/s1.

What are the key properties of 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 502.39 g/mol, XLogP of 1.30, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 90343659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).