methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C20H24FN6O6P — CID 155679792

About methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155679792) has the molecular formula C20H24FN6O6P and a molecular weight of 494.42 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155679792
• Molecular Formula: C20H24FN6O6P
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.15
• IUPAC Name: methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
• InChI: InChI=1S/C20H24FN6O6P/c1-12(20(28)30-2)26-34(29,33-13-6-4-3-5-7-13)31-9-14-8-15(21)19(32-14)27-11-25-16-17(22)23-10-24-18(16)27/h3-7,10-12,14-15,19H,8-9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12-,14-,15-,19+,34?/m0/s1
• InChIKey: XLFTZQZRNRCMLO-VVGKRHCPSA-N
• XLogP: 2.39
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
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 methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155679792) is methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XLFTZQZRNRCMLO-VVGKRHCPSA-N. The full InChI is InChI=1S/C20H24FN6O6P/c1-12(20(28)30-2)26-34(29,33-13-6-4-3-5-7-13)31-9-14-8-15(21)19(32-14)27-11-25-16-17(22)23-10-24-18(16)27/h3-7,10-12,14-15,19H,8-9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12-,14-,15-,19+,34?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 494.42 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).