bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate

C28H30N11O11P — CID 10556872

About bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate (PubChem CID 10556872) has the molecular formula C28H30N11O11P and a molecular weight of 727.59 g/mol. Its IUPAC name is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate.

Molecular Properties

• Compound Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate
• PubChem CID: 10556872
• Molecular Formula: C28H30N11O11P
• Molecular Weight: 727.59 g/mol
• Exact Mass: 727.19
• IUPAC Name: bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])OC(O)c3ccc(C#N)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H30N11O11P/c1-14-10-38(27(43)32-24(14)40)22-7-18(34-36-30)20(48-22)12-46-51(45,50-26(42)17-5-3-16(9-29)4-6-17)47-13-21-19(35-37-31)8-23(49-21)39-11-15(2)25(41)33-28(39)44/h3-6,10-11,18-23,26,42H,7-8,12-13H2,1-2H3,(H,32,40,43)(H,33,41,44)/t18-,19-,20+,21+,22+,23+,26?/m0/s1
• InChIKey: BQJSTHFXSBHZGO-FRTZAEHASA-N
• XLogP: 2.36
• TPSA: 314.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.59
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate?

The IUPAC name of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate (CID 10556872) is bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate.

What is the SMILES notation for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate?

The canonical SMILES for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])OC(O)c3ccc(C#N)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate?

The InChIKey is BQJSTHFXSBHZGO-FRTZAEHASA-N. The full InChI is InChI=1S/C28H30N11O11P/c1-14-10-38(27(43)32-24(14)40)22-7-18(34-36-30)20(48-22)12-46-51(45,50-26(42)17-5-3-16(9-29)4-6-17)47-13-21-19(35-37-31)8-23(49-21)39-11-15(2)25(41)33-28(39)44/h3-6,10-11,18-23,26,42H,7-8,12-13H2,1-2H3,(H,32,40,43)(H,33,41,44)/t18-,19-,20+,21+,22+,23+,26?/m0/s1.

What are the key properties of bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate?

bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate has a molecular weight of 727.59 g/mol, XLogP of 2.36, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-cyanophenyl)-hydroxymethyl] phosphate is sourced from PubChem (CID 10556872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).