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

C22H31N4O9P — CID 24990190

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

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate (PubChem CID 24990190) has the molecular formula C22H31N4O9P and a molecular weight of 526.48 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]ethyl 2-methylpropanoate.

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]ethyl 2-methylpropanoate
• PubChem CID: 24990190
• Molecular Formula: C22H31N4O9P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H31N4O9P/c1-14(2)19(28)32-12-10-24-36(31,35-15-7-5-4-6-8-15)33-13-16-18(27)22(3,30)20(34-16)26-11-9-17(23)25-21(26)29/h4-9,11,14,16,18,20,27,30H,10,12-13H2,1-3H3,(H,24,31)(H2,23,25,29)/t16-,18-,20-,22-,36?/m1/s1
• InChIKey: MWJLTLNHVSUKHY-PHBZWQRYSA-N
• XLogP: 0.83
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]ethyl 2-methylpropanoate?

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]ethyl 2-methylpropanoate (CID 24990190) is 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate.

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]ethyl 2-methylpropanoate?

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]ethyl 2-methylpropanoate is CC(C)C(=O)OCCNP(=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]ethyl 2-methylpropanoate?

The InChIKey is MWJLTLNHVSUKHY-PHBZWQRYSA-N. The full InChI is InChI=1S/C22H31N4O9P/c1-14(2)19(28)32-12-10-24-36(31,35-15-7-5-4-6-8-15)33-13-16-18(27)22(3,30)20(34-16)26-11-9-17(23)25-21(26)29/h4-9,11,14,16,18,20,27,30H,10,12-13H2,1-3H3,(H,24,31)(H2,23,25,29)/t16-,18-,20-,22-,36?/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]ethyl 2-methylpropanoate?

2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate has a molecular weight of 526.48 g/mol, XLogP of 0.83, 11 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]ethyl 2-methylpropanoate is sourced from PubChem (CID 24990190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).