ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H31N4O9P — CID 160822266

About ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 160822266) 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-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 160822266
• Molecular Formula: C22H31N4O9P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.18
• IUPAC Name: ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(NO)C=CN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)C(O)[C@@]1(C)O
• InChI: InChI=1S/C22H31N4O9P/c1-5-32-20(28)14(2)25-36(31,35-16-9-7-6-8-10-16)33-13-17-19(27)22(4,29)21(34-17)26-12-11-18(24-30)23-15(26)3/h6-12,14,17,19,21,27,29-30H,3,5,13H2,1-2,4H3,(H,23,24)(H,25,31)/t14-,17+,19?,21+,22+,36?/m0/s1
• InChIKey: UNYGQMRBLJFXNK-BXIXZFFUSA-N
• XLogP: 1.25
• TPSA: 171.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 160822266) is ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1N=C(NO)C=CN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)C(O)[C@@]1(C)O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

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

What are the key properties of ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 526.48 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 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-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160822266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).