[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate

C23H33N4O9P — CID 68671418

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

[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate (PubChem CID 68671418) has the molecular formula C23H33N4O9P and a molecular weight of 540.51 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate
• PubChem CID: 68671418
• Molecular Formula: C23H33N4O9P
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.20
• IUPAC Name: [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate
• SMILES: CCCC(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(OC)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H33N4O9P/c1-4-8-19(28)33-13-15(2)26-37(31,36-16-9-6-5-7-10-16)34-14-17-20(29)21(32-3)22(35-17)27-12-11-18(24)25-23(27)30/h5-7,9-12,15,17,20-22,29H,4,8,13-14H2,1-3H3,(H,26,31)(H2,24,25,30)/t15-,17+,20?,21?,22+,37?/m0/s1
• InChIKey: GBADRRHYCGUGSQ-BCFSCPAVSA-N
• XLogP: 1.62
• TPSA: 173.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
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 [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate?

The IUPAC name of [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate (CID 68671418) is [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate.

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

The canonical SMILES for [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate is CCCC(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(OC)C1O)Oc1ccccc1.

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

The InChIKey is GBADRRHYCGUGSQ-BCFSCPAVSA-N. The full InChI is InChI=1S/C23H33N4O9P/c1-4-8-19(28)33-13-15(2)26-37(31,36-16-9-6-5-7-10-16)34-14-17-20(29)21(32-3)22(35-17)27-12-11-18(24)25-23(27)30/h5-7,9-12,15,17,20-22,29H,4,8,13-14H2,1-3H3,(H,26,31)(H2,24,25,30)/t15-,17+,20?,21?,22+,37?/m0/s1.

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

[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate has a molecular weight of 540.51 g/mol, XLogP of 1.62, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate is sourced from PubChem (CID 68671418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).