[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H14N5O13P3 — CID 121487661

About [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487661) has the molecular formula C9H14N5O13P3 and a molecular weight of 493.16 g/mol. Its IUPAC name is [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487661
• Molecular Formula: C9H14N5O13P3
• Molecular Weight: 493.16 g/mol
• Exact Mass: 492.98
• IUPAC Name: [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=N[C@@H]1C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N5O13P3/c10-13-12-6-3-5(25-8(6)14-2-1-7(15)11-9(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8H,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
• InChIKey: LMKGKYOFCZPTGW-SHYZEUOFSA-N
• XLogP: -0.15
• TPSA: 272.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.16
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
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 [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487661) is [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=N[C@@H]1C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LMKGKYOFCZPTGW-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H14N5O13P3/c10-13-12-6-3-5(25-8(6)14-2-1-7(15)11-9(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8H,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1.

What are the key properties of [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 493.16 g/mol, XLogP of -0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).