[[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19N8O13P3 — CID 53389039

About [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 53389039) has the molecular formula C13H19N8O13P3 and a molecular weight of 588.26 g/mol. Its IUPAC name is [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 53389039
• Molecular Formula: C13H19N8O13P3
• Molecular Weight: 588.26 g/mol
• Exact Mass: 588.03
• IUPAC Name: [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](n3nncc3CN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N8O13P3/c1-7-5-20(13(23)17-12(7)22)11-2-9(21-8(3-15-18-14)4-16-19-21)10(32-11)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h4-5,9-11H,2-3,6H2,1H3,(H,27,28)(H,29,30)(H,17,22,23)(H2,24,25,26)/t9-,10+,11+/m0/s1
• InChIKey: QYMGBVHELXUZAV-HBNTYKKESA-N
• XLogP: 0.12
• TPSA: 303.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.26
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 53389039) is [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2C[C@H](n3nncc3CN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QYMGBVHELXUZAV-HBNTYKKESA-N. The full InChI is InChI=1S/C13H19N8O13P3/c1-7-5-20(13(23)17-12(7)22)11-2-9(21-8(3-15-18-14)4-16-19-21)10(32-11)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h4-5,9-11H,2-3,6H2,1H3,(H,27,28)(H,29,30)(H,17,22,23)(H2,24,25,26)/t9-,10+,11+/m0/s1.

What are the key properties of [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 588.26 g/mol, XLogP of 0.12, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 53389039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).