ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H31N4O9P — CID 90351116

About ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90351116) has the molecular formula C22H31N4O9P and a molecular weight of 526.48 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90351116
• Molecular Formula: C22H31N4O9P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.18
• IUPAC Name: ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(NC)nc2=O)[C@](C)(O)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H31N4O9P/c1-5-32-19(28)14(2)25-36(31,35-15-9-7-6-8-10-15)33-13-16-18(27)22(3,30)20(34-16)26-12-11-17(23-4)24-21(26)29/h6-12,14,16,18,20,27,30H,5,13H2,1-4H3,(H,25,31)(H,23,24,29)/t14-,16+,18?,20+,22+,36?/m0/s1
• InChIKey: QFDPSQBFXNGSCS-YMFFAKLASA-N
• XLogP: 1.04
• TPSA: 170.47 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	1.04
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 ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90351116) is ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(NC)nc2=O)[C@](C)(O)C1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QFDPSQBFXNGSCS-YMFFAKLASA-N. The full InChI is InChI=1S/C22H31N4O9P/c1-5-32-19(28)14(2)25-36(31,35-15-9-7-6-8-10-15)33-13-16-18(27)22(3,30)20(34-16)26-12-11-17(23-4)24-21(26)29/h6-12,14,16,18,20,27,30H,5,13H2,1-4H3,(H,25,31)(H,23,24,29)/t14-,16+,18?,20+,22+,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 526.48 g/mol, XLogP of 1.04, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90351116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).