[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate

C37H53FN5O8P — CID 174043623

About [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate

[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate (PubChem CID 174043623) has the molecular formula C37H53FN5O8P and a molecular weight of 745.83 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
• PubChem CID: 174043623
• Molecular Formula: C37H53FN5O8P
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.36
• IUPAC Name: [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C37H53FN5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-29(46-22-27-18-26(21-39)19-28(38)20-27)23-47-52(44,45)48-24-32-34-35(51-37(2,3)50-34)33(49-32)30-16-17-31-36(40)41-25-42-43(30)31/h16-20,25,29,32-35H,4-15,22-24H2,1-3H3,(H,44,45)(H2,40,41,42)/t29-,32+,33-,34+,35-/m0/s1
• InChIKey: YWUDJNVLPJAWDM-QPSUQTEPSA-N
• XLogP: 7.70
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

The IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate (CID 174043623) is [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate.

What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

The canonical SMILES for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate is CCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

The InChIKey is YWUDJNVLPJAWDM-QPSUQTEPSA-N. The full InChI is InChI=1S/C37H53FN5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-29(46-22-27-18-26(21-39)19-28(38)20-27)23-47-52(44,45)48-24-32-34-35(51-37(2,3)50-34)33(49-32)30-16-17-31-36(40)41-25-42-43(30)31/h16-20,25,29,32-35H,4-15,22-24H2,1-3H3,(H,44,45)(H2,40,41,42)/t29-,32+,33-,34+,35-/m0/s1.

What are the key properties of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate has a molecular weight of 745.83 g/mol, XLogP of 7.70, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate is sourced from PubChem (CID 174043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).