[[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C11H20N4O13P3-3 — CID 147696534

About [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 147696534) has the molecular formula C11H20N4O13P3-3 and a molecular weight of 509.22 g/mol. Its IUPAC name is [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 147696534
• Molecular Formula: C11H20N4O13P3-3
• Molecular Weight: 509.22 g/mol
• Exact Mass: 509.03
• IUPAC Name: [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: CC(=O)NCCC(N=[N+]=[N-])O[C@@H]1C[C@H](C)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O
• InChI: InChI=1S/C11H23N4O13P3/c1-7-5-9(26-11(14-15-12)3-4-13-8(2)16)10(25-7)6-24-30(20,21)28-31(22,23)27-29(17,18)19/h7,9-11H,3-6H2,1-2H3,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/p-3/t7-,9+,10+,11?/m0/s1
• InChIKey: GRZXZGVRNVLWMW-NCVFYZNSSA-K
• XLogP: -0.84
• TPSA: 264.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.22
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	2
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 [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 147696534) is [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is CC(=O)NCCC(N=[N+]=[N-])O[C@@H]1C[C@H](C)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.

What is the InChIKey of [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is GRZXZGVRNVLWMW-NCVFYZNSSA-K. The full InChI is InChI=1S/C11H23N4O13P3/c1-7-5-9(26-11(14-15-12)3-4-13-8(2)16)10(25-7)6-24-30(20,21)28-31(22,23)27-29(17,18)19/h7,9-11H,3-6H2,1-2H3,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/p-3/t7-,9+,10+,11?/m0/s1.

What are the key properties of [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 509.22 g/mol, XLogP of -0.84, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 147696534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).