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

C20H26N7O9P — CID 45269174

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

propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 45269174) has the molecular formula C20H26N7O9P and a molecular weight of 539.44 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 45269174
• Molecular Formula: C20H26N7O9P
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.15
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• SMILES: CC(C)OC(=O)CNP(=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/c1-12(2)34-15(28)10-23-37(32,36-13-6-4-3-5-7-13)33-11-20(25-26-22)17(30)16(29)18(35-20)27-9-8-14(21)24-19(27)31/h3-9,12,16-18,29-30H,10-11H2,1-2H3,(H,23,32)(H2,21,24,31)/t16-,17+,18-,20-,37?/m1/s1
• InChIKey: WYPCXSWEWDULTK-TVATUTJMSA-N
• XLogP: 0.83
• TPSA: 233.22 Ų
• H-Bond Donors: 4
• 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	0.83
H-Bond Donors ≤ 5	4
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 propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 45269174) is propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CC(C)OC(=O)CNP(=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 propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is WYPCXSWEWDULTK-TVATUTJMSA-N. The full InChI is InChI=1S/C20H26N7O9P/c1-12(2)34-15(28)10-23-37(32,36-13-6-4-3-5-7-13)33-11-20(25-26-22)17(30)16(29)18(35-20)27-9-8-14(21)24-19(27)31/h3-9,12,16-18,29-30H,10-11H2,1-2H3,(H,23,32)(H2,21,24,31)/t16-,17+,18-,20-,37?/m1/s1.

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

propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 539.44 g/mol, XLogP of 0.83, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 45269174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).