[(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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate

C49H70ClN6O9P — CID 167478127

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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 167478127) has the molecular formula C49H70ClN6O9P and a molecular weight of 953.56 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate
• PubChem CID: 167478127
• Molecular Formula: C49H70ClN6O9P
• Molecular Weight: 953.56 g/mol
• Exact Mass: 952.46
• 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)OCc1cccc(C#N)n1
• InChI: InChI=1S/C49H70ClN6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-58-33-39(59-32-38-25-23-24-37(31-51)55-38)34-60-66(57,65-43-27-21-20-26-40(43)50)61-35-49(4)46-45(62-48(2,3)64-46)44(63-49)41-28-29-42-47(52)53-36-54-56(41)42/h20-21,23-29,36,39,44-46H,5-19,22,30,32-35H2,1-4H3,(H2,52,53,54)/t39-,44+,45+,46+,49-,66?/m1/s1
• InChIKey: LJCUDCGEWCAIDZ-CKPVONPMSA-N
• XLogP: 11.67
• TPSA: 183.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.56
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate (CID 167478127) 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)OCc1cccc(C#N)n1.

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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate?

The InChIKey is LJCUDCGEWCAIDZ-CKPVONPMSA-N. The full InChI is InChI=1S/C49H70ClN6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-58-33-39(59-32-38-25-23-24-37(31-51)55-38)34-60-66(57,65-43-27-21-20-26-40(43)50)61-35-49(4)46-45(62-48(2,3)64-46)44(63-49)41-28-29-42-47(52)53-36-54-56(41)42/h20-21,23-29,36,39,44-46H,5-19,22,30,32-35H2,1-4H3,(H2,52,53,54)/t39-,44+,45+,46+,49-,66?/m1/s1.

What are the key properties of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 953.56 g/mol, XLogP of 11.67, 31 rotatable bonds, 1 hydrogen bond donors, and 15 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 (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 167478127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).