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

C38H55FN5O8P — CID 174084097

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate (PubChem CID 174084097) has the molecular formula C38H55FN5O8P and a molecular weight of 759.86 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
• PubChem CID: 174084097
• Molecular Formula: C38H55FN5O8P
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.38
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C38H55FN5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-30(47-23-28-19-27(22-40)20-29(39)21-28)24-48-53(45,46)49-25-38(4)35-34(50-37(2,3)52-35)33(51-38)31-17-18-32-36(41)42-26-43-44(31)32/h17-21,26,30,33-35H,5-16,23-25H2,1-4H3,(H,45,46)(H2,41,42,43)/t30-,33-,34-,35-,38+/m0/s1
• InChIKey: DFWFIZMFWDAGGI-VCDCEDGBSA-N
• XLogP: 8.09
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	8.09
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,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate (CID 174084097) is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate.

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

The canonical SMILES for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate is CCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C)O[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,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate?

The InChIKey is DFWFIZMFWDAGGI-VCDCEDGBSA-N. The full InChI is InChI=1S/C38H55FN5O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-30(47-23-28-19-27(22-40)20-29(39)21-28)24-48-53(45,46)49-25-38(4)35-34(50-37(2,3)52-35)33(51-38)31-17-18-32-36(41)42-26-43-44(31)32/h17-21,26,30,33-35H,5-16,23-25H2,1-4H3,(H,45,46)(H2,41,42,43)/t30-,33-,34-,35-,38+/m0/s1.

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate has a molecular weight of 759.86 g/mol, XLogP of 8.09, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate is sourced from PubChem (CID 174084097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).