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

C42H60FN6O8P — CID 168831228

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate (PubChem CID 168831228) has the molecular formula C42H60FN6O8P and a molecular weight of 826.95 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
• PubChem CID: 168831228
• Molecular Formula: C42H60FN6O8P
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.42
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C42H60FN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(52-26-32-22-31(25-44)23-33(43)24-32)27-53-58(50,51)54-29-42(28-45)39-38(55-41(2,3)57-39)37(56-42)35-20-21-36-40(46)47-30-48-49(35)36/h20-24,30,34,37-39H,4-19,26-27,29H2,1-3H3,(H,50,51)(H2,46,47,48)/t34-,37-,38-,39-,42+/m0/s1
• InChIKey: OTQFICNEHHMJDE-GLVHWTDSSA-N
• XLogP: 9.16
• TPSA: 196.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	9.16
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': '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)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate (CID 168831228) is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate.

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

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

The InChIKey is OTQFICNEHHMJDE-GLVHWTDSSA-N. The full InChI is InChI=1S/C42H60FN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(52-26-32-22-31(25-44)23-33(43)24-32)27-53-58(50,51)54-29-42(28-45)39-38(55-41(2,3)57-39)37(56-42)35-20-21-36-40(46)47-30-48-49(35)36/h20-24,30,34,37-39H,4-19,26-27,29H2,1-3H3,(H,50,51)(H2,46,47,48)/t34-,37-,38-,39-,42+/m0/s1.

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate has a molecular weight of 826.95 g/mol, XLogP of 9.16, 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)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate is sourced from PubChem (CID 168831228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).