[4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate

C25H24F3N5O12P2 — CID 122183335

About [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate

[4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 122183335) has the molecular formula C25H24F3N5O12P2 and a molecular weight of 705.43 g/mol. Its IUPAC name is [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate
• PubChem CID: 122183335
• Molecular Formula: C25H24F3N5O12P2
• Molecular Weight: 705.43 g/mol
• Exact Mass: 705.08
• IUPAC Name: [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OCc3ccc(OC(=O)c4ccc(C(F)(F)F)cc4)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H24F3N5O12P2/c1-14-11-33(24(36)30-22(14)34)21-10-19(31-32-29)20(44-21)13-42-47(39,40)45-46(37,38)41-12-15-2-8-18(9-3-15)43-23(35)16-4-6-17(7-5-16)25(26,27)28/h2-9,11,19-21H,10,12-13H2,1H3,(H,37,38)(H,39,40)(H,30,34,36)/t19-,20+,21+/m0/s1
• InChIKey: HEGZMKBVEGPXHY-PWRODBHTSA-N
• XLogP: 4.50
• TPSA: 241.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate?

The IUPAC name of [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate (CID 122183335) is [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate.

What is the SMILES notation for [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate?

The canonical SMILES for [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OCc3ccc(OC(=O)c4ccc(C(F)(F)F)cc4)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate?

The InChIKey is HEGZMKBVEGPXHY-PWRODBHTSA-N. The full InChI is InChI=1S/C25H24F3N5O12P2/c1-14-11-33(24(36)30-22(14)34)21-10-19(31-32-29)20(44-21)13-42-47(39,40)45-46(37,38)41-12-15-2-8-18(9-3-15)43-23(35)16-4-6-17(7-5-16)25(26,27)28/h2-9,11,19-21H,10,12-13H2,1H3,(H,37,38)(H,39,40)(H,30,34,36)/t19-,20+,21+/m0/s1.

What are the key properties of [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate?

[4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 705.43 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 122183335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).