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

C37H38F3N5O14P2 — CID 122183320

About [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 122183320) has the molecular formula C37H38F3N5O14P2 and a molecular weight of 895.67 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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate
• PubChem CID: 122183320
• Molecular Formula: C37H38F3N5O14P2
• Molecular Weight: 895.67 g/mol
• Exact Mass: 895.18
• IUPAC Name: [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate
• SMILES: CCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C37H38F3N5O14P2/c1-3-4-5-33(46)56-28-14-6-24(7-15-28)20-54-61(52,55-21-25-8-16-29(17-9-25)57-35(48)26-10-12-27(13-11-26)37(38,39)40)59-60(50,51)53-22-31-30(43-44-41)18-32(58-31)45-19-23(2)34(47)42-36(45)49/h6-17,19,30-32H,3-5,18,20-22H2,1-2H3,(H,50,51)(H,42,47,49)/t30-,31+,32+,61?/m0/s1
• InChIKey: HKPKROBTTLKEJH-QUYOIZTMSA-N
• XLogP: 7.82
• TPSA: 256.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.67
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate (CID 122183320) is [4-[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate is CCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1.

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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate?

The InChIKey is HKPKROBTTLKEJH-QUYOIZTMSA-N. The full InChI is InChI=1S/C37H38F3N5O14P2/c1-3-4-5-33(46)56-28-14-6-24(7-15-28)20-54-61(52,55-21-25-8-16-29(17-9-25)57-35(48)26-10-12-27(13-11-26)37(38,39)40)59-60(50,51)53-22-31-30(43-44-41)18-32(58-31)45-19-23(2)34(47)42-36(45)49/h6-17,19,30-32H,3-5,18,20-22H2,1-2H3,(H,50,51)(H,42,47,49)/t30-,31+,32+,61?/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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 895.67 g/mol, XLogP of 7.82, 19 rotatable bonds, 2 hydrogen bond donors, and 15 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-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 122183320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).