ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate

C20H26N7O9P — CID 45270034

About ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate (PubChem CID 45270034) has the molecular formula C20H26N7O9P and a molecular weight of 539.44 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
• PubChem CID: 45270034
• Molecular Formula: C20H26N7O9P
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.15
• IUPAC Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)P(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C20H26N7O9P/c1-3-33-15(28)11-26(2)37(32,36-13-7-5-4-6-8-13)34-12-20(24-25-22)17(30)16(29)18(35-20)27-10-9-14(21)23-19(27)31/h4-10,16-18,29-30H,3,11-12H2,1-2H3,(H2,21,23,31)/t16-,17+,18-,20-,37?/m1/s1
• InChIKey: FWBYMGZDESDVAU-TVATUTJMSA-N
• XLogP: 0.78
• TPSA: 224.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate (CID 45270034) is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate is CCOC(=O)CN(C)P(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?

The InChIKey is FWBYMGZDESDVAU-TVATUTJMSA-N. The full InChI is InChI=1S/C20H26N7O9P/c1-3-33-15(28)11-26(2)37(32,36-13-7-5-4-6-8-13)34-12-20(24-25-22)17(30)16(29)18(35-20)27-10-9-14(21)23-19(27)31/h4-10,16-18,29-30H,3,11-12H2,1-2H3,(H2,21,23,31)/t16-,17+,18-,20-,37?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate?

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate has a molecular weight of 539.44 g/mol, XLogP of 0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate is sourced from PubChem (CID 45270034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).