[(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate

C33H38N5O8P — CID 174116892

About [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate

[(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate (PubChem CID 174116892) has the molecular formula C33H38N5O8P and a molecular weight of 663.67 g/mol. Its IUPAC name is [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate
• PubChem CID: 174116892
• Molecular Formula: C33H38N5O8P
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.25
• IUPAC Name: [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate
• SMILES: CC[C@H](COP(=O)(OCc1ccccc1)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H]2OC(C)(C)OC12)OCc1ccccc1
• InChI: InChI=1S/C33H38N5O8P/c1-4-25(40-17-23-11-7-5-8-12-23)19-42-47(39,41-18-24-13-9-6-10-14-24)43-20-27-29-30(46-32(2,3)45-29)33(21-34,44-27)28-16-15-26-31(35)36-22-37-38(26)28/h5-16,22,25,27,29-30H,4,17-20H2,1-3H3,(H2,35,36,37)/t25-,27-,29?,30+,33+,47?/m1/s1
• InChIKey: QFPBOIZMKGRQNM-LSCGAZEESA-N
• XLogP: 5.30
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate?

The IUPAC name of [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate (CID 174116892) is [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate.

What is the SMILES notation for [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate?

The canonical SMILES for [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate is CC[C@H](COP(=O)(OCc1ccccc1)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H]2OC(C)(C)OC12)OCc1ccccc1.

What is the InChIKey of [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate?

The InChIKey is QFPBOIZMKGRQNM-LSCGAZEESA-N. The full InChI is InChI=1S/C33H38N5O8P/c1-4-25(40-17-23-11-7-5-8-12-23)19-42-47(39,41-18-24-13-9-6-10-14-24)43-20-27-29-30(46-32(2,3)45-29)33(21-34,44-27)28-16-15-26-31(35)36-22-37-38(26)28/h5-16,22,25,27,29-30H,4,17-20H2,1-3H3,(H2,35,36,37)/t25-,27-,29?,30+,33+,47?/m1/s1.

What are the key properties of [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate?

[(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate has a molecular weight of 663.67 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R)-4-(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-6-yl]methyl benzyl [(2R)-2-phenylmethoxybutyl] phosphate is sourced from PubChem (CID 174116892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).