2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate

C23H33N4O9P — CID 68669474

About 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate (PubChem CID 68669474) has the molecular formula C23H33N4O9P and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate
• PubChem CID: 68669474
• Molecular Formula: C23H33N4O9P
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate
• SMILES: CCCC(=O)OCC(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H33N4O9P/c1-4-8-19(28)33-13-15(2)26-37(32,36-16-9-6-5-7-10-16)34-14-17-20(29)23(3,31)21(35-17)27-12-11-18(24)25-22(27)30/h5-7,9-12,15,17,20-21,29,31H,4,8,13-14H2,1-3H3,(H,26,32)(H2,24,25,30)/t15?,17-,20-,21-,23-,37?/m1/s1
• InChIKey: HOYTTXWUSBFWHT-KQGOSEDGSA-N
• XLogP: 1.36
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate?

The IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate (CID 68669474) is 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate.

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

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

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

The InChIKey is HOYTTXWUSBFWHT-KQGOSEDGSA-N. The full InChI is InChI=1S/C23H33N4O9P/c1-4-8-19(28)33-13-15(2)26-37(32,36-16-9-6-5-7-10-16)34-14-17-20(29)23(3,31)21(35-17)27-12-11-18(24)25-22(27)30/h5-7,9-12,15,17,20-21,29,31H,4,8,13-14H2,1-3H3,(H,26,32)(H2,24,25,30)/t15?,17-,20-,21-,23-,37?/m1/s1.

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

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate has a molecular weight of 540.51 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl butanoate is sourced from PubChem (CID 68669474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).