(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H28N5O9PS — CID 163840417

About (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163840417) has the molecular formula C24H28N5O9PS and a molecular weight of 593.56 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163840417
• Molecular Formula: C24H28N5O9PS
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.13
• IUPAC Name: (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(N)C=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc([N+](=O)[O-])o2)Oc2ccccc2)S1
• InChI: InChI=1S/C24H28N5O9PS/c1-15(24(31)35-13-18-8-9-22(37-18)29(32)33)27-39(34,38-17-6-4-3-5-7-17)36-14-20-19(30)12-23(40-20)28-11-10-21(25)26-16(28)2/h3-11,15,19-20,23,30H,2,12-14H2,1H3,(H2,25,26)(H,27,34)/t15-,19+,20+,23+,39?/m0/s1
• InChIKey: XVIMTPULZOPLHZ-NERCMXEXSA-N
• XLogP: 3.26
• TPSA: 191.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163840417) is (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1N=C(N)C=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc([N+](=O)[O-])o2)Oc2ccccc2)S1.

What is the InChIKey of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XVIMTPULZOPLHZ-NERCMXEXSA-N. The full InChI is InChI=1S/C24H28N5O9PS/c1-15(24(31)35-13-18-8-9-22(37-18)29(32)33)27-39(34,38-17-6-4-3-5-7-17)36-14-20-19(30)12-23(40-20)28-11-10-21(25)26-16(28)2/h3-11,15,19-20,23,30H,2,12-14H2,1H3,(H2,25,26)(H,27,34)/t15-,19+,20+,23+,39?/m0/s1.

What are the key properties of (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 593.56 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163840417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).