cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N7O8P — CID 90300267

About cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90300267) has the molecular formula C23H30N7O8P and a molecular weight of 563.51 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90300267
• Molecular Formula: C23H30N7O8P
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.19
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1
• InChI: InChI=1S/C23H30N7O8P/c1-14(20(32)36-15-9-6-10-15)27-39(34,38-16-7-4-3-5-8-16)35-13-17-19(31)23(2,28-29-25)21(37-17)30-12-11-18(24)26-22(30)33/h3-5,7-8,11-12,14-15,17,19,21,31H,6,9-10,13H2,1-2H3,(H,27,34)(H2,24,26,33)/t14-,17+,19+,21?,23+,39?/m0/s1
• InChIKey: WGWLXYYDRHBCFC-LJGUFDKOSA-N
• XLogP: 2.43
• TPSA: 212.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90300267) is cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1OC(n2ccc(N)nc2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WGWLXYYDRHBCFC-LJGUFDKOSA-N. The full InChI is InChI=1S/C23H30N7O8P/c1-14(20(32)36-15-9-6-10-15)27-39(34,38-16-7-4-3-5-8-16)35-13-17-19(31)23(2,28-29-25)21(37-17)30-12-11-18(24)26-22(30)33/h3-5,7-8,11-12,14-15,17,19,21,31H,6,9-10,13H2,1-2H3,(H,27,34)(H2,24,26,33)/t14-,17+,19+,21?,23+,39?/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 563.51 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90300267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).