propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

C23H31N6O9P — CID 56959308

About propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (PubChem CID 56959308) has the molecular formula C23H31N6O9P and a molecular weight of 566.51 g/mol. Its IUPAC name is propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 56959308
• Molecular Formula: C23H31N6O9P
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.19
• IUPAC Name: propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• SMILES: CC(CC(=O)OC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31N6O9P/c1-14(2)36-19(31)12-15(3)26-39(34,38-17-8-6-5-7-9-17)35-13-23(27-28-24)20(32)16(4)21(37-23)29-11-10-18(30)25-22(29)33/h5-11,14-16,20-21,32H,12-13H2,1-4H3,(H,26,34)(H,25,30,33)/t15?,16-,20-,21+,23+,39?/m0/s1
• InChIKey: VFEJBHLXOJVWFI-GAAUGNQYSA-N
• XLogP: 2.59
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (CID 56959308) is propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

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

The canonical SMILES for propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is CC(CC(=O)OC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is VFEJBHLXOJVWFI-GAAUGNQYSA-N. The full InChI is InChI=1S/C23H31N6O9P/c1-14(2)36-19(31)12-15(3)26-39(34,38-17-8-6-5-7-9-17)35-13-23(27-28-24)20(32)16(4)21(37-23)29-11-10-18(30)25-22(29)33/h5-11,14-16,20-21,32H,12-13H2,1-4H3,(H,26,34)(H,25,30,33)/t15?,16-,20-,21+,23+,39?/m0/s1.

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

propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate has a molecular weight of 566.51 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 56959308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).