propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H31N4O7P — CID 90055706

About propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90055706) has the molecular formula C22H31N4O7P and a molecular weight of 494.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90055706
• Molecular Formula: C22H31N4O7P
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.19
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H31N4O7P/c1-14(2)31-21(27)16(4)25-34(29,33-17-8-6-5-7-9-17)30-13-18-12-15(3)20(32-18)26-11-10-19(23)24-22(26)28/h5-11,14-16,18,20H,12-13H2,1-4H3,(H,25,29)(H2,23,24,28)/t15-,16+,18-,20+,34?/m0/s1
• InChIKey: OSDACLNFQNPIBJ-UJFWEQOASA-N
• XLogP: 2.88
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90055706) is propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(N)nc2=O)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OSDACLNFQNPIBJ-UJFWEQOASA-N. The full InChI is InChI=1S/C22H31N4O7P/c1-14(2)31-21(27)16(4)25-34(29,33-17-8-6-5-7-9-17)30-13-18-12-15(3)20(32-18)26-11-10-19(23)24-22(26)28/h5-11,14-16,18,20H,12-13H2,1-4H3,(H,25,29)(H2,23,24,28)/t15-,16+,18-,20+,34?/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 494.49 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90055706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).