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

C41H60FN6O8P — CID 174043640

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate (PubChem CID 174043640) has the molecular formula C41H60FN6O8P and a molecular weight of 814.94 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate
• PubChem CID: 174043640
• Molecular Formula: C41H60FN6O8P
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.42
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate
• SMILES: C=N[C@]1(COP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C41H60FN6O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(51-26-31-22-30(25-43)23-32(42)24-31)27-52-57(49,50)53-28-41(45-4)38-37(54-40(2,3)56-38)36(55-41)34-20-21-35-39(44)46-29-47-48(34)35/h20-24,29,33,36-38H,4-19,26-28H2,1-3H3,(H,49,50)(H2,44,46,47)/t33-,36+,37+,38+,41-/m1/s1
• InChIKey: XISHHKJQGPPTGF-YDESPQBASA-N
• XLogP: 8.90
• TPSA: 185.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate (CID 174043640) is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] 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-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate?

The canonical SMILES for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate is C=N[C@]1(COP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is XISHHKJQGPPTGF-YDESPQBASA-N. The full InChI is InChI=1S/C41H60FN6O8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(51-26-31-22-30(25-43)23-32(42)24-31)27-52-57(49,50)53-28-41(45-4)38-37(54-40(2,3)56-38)36(55-41)34-20-21-35-39(44)46-29-47-48(34)35/h20-24,29,33,36-38H,4-19,26-28H2,1-3H3,(H,49,50)(H2,44,46,47)/t33-,36+,37+,38+,41-/m1/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-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate?

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate has a molecular weight of 814.94 g/mol, XLogP of 8.90, 26 rotatable bonds, 2 hydrogen bond donors, and 13 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-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate is sourced from PubChem (CID 174043640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).