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

C19H24FN4O9P — CID 139343178

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

(2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 139343178) has the molecular formula C19H24FN4O9P and a molecular weight of 502.39 g/mol. Its IUPAC name is (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 139343178
• Molecular Formula: C19H24FN4O9P
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: C[C@H](NP(=O)(OC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24FN4O9P/c1-11(14(25)26)23-34(30,33-12-6-4-3-5-7-12)31-10-19(20)15(27)18(2,29)16(32-19)24-9-8-13(21)22-17(24)28/h3-9,11,15-16,27,29H,10H2,1-2H3,(H,23,30)(H,25,26)(H2,21,22,28)/t11-,15-,16+,18+,19+,34?/m0/s1
• InChIKey: UHIQLPMWGWTPOP-DFXGNUSDSA-N
• XLogP: 0.40
• TPSA: 195.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
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 (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 139343178) is (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(OC[C@@]1(F)O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1)C(=O)O.

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

The InChIKey is UHIQLPMWGWTPOP-DFXGNUSDSA-N. The full InChI is InChI=1S/C19H24FN4O9P/c1-11(14(25)26)23-34(30,33-12-6-4-3-5-7-12)31-10-19(20)15(27)18(2,29)16(32-19)24-9-8-13(21)22-17(24)28/h3-9,11,15-16,27,29H,10H2,1-2H3,(H,23,30)(H,25,26)(H2,21,22,28)/t11-,15-,16+,18+,19+,34?/m0/s1.

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

(2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 502.39 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 139343178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).