[(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate

C33H48ClN4O8P — CID 167057386

About [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate

[(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate (PubChem CID 167057386) has the molecular formula C33H48ClN4O8P and a molecular weight of 695.19 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate.

Molecular Properties

• Compound Name: [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate
• PubChem CID: 167057386
• Molecular Formula: C33H48ClN4O8P
• Molecular Weight: 695.19 g/mol
• Exact Mass: 694.29
• IUPAC Name: [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate
• SMILES: CCCCCCCCCOCCCOP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl
• InChI: InChI=1S/C33H48ClN4O8P/c1-5-6-7-8-9-10-13-19-40-20-14-21-41-47(39,46-26-16-12-11-15-24(26)34)42-22-27-29-30(45-32(2,3)44-29)33(4,43-27)28-18-17-25-31(35)36-23-37-38(25)28/h11-12,15-18,23,27,29-30H,5-10,13-14,19-22H2,1-4H3,(H2,35,36,37)/t27-,29-,30-,33+,47?/m1/s1
• InChIKey: PHSKHTZYCKNLKY-HWFNAVLASA-N
• XLogP: 7.48
• TPSA: 137.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
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 [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate?

The IUPAC name of [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate (CID 167057386) is [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate.

What is the SMILES notation for [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate?

The canonical SMILES for [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate is CCCCCCCCCOCCCOP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl.

What is the InChIKey of [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate?

The InChIKey is PHSKHTZYCKNLKY-HWFNAVLASA-N. The full InChI is InChI=1S/C33H48ClN4O8P/c1-5-6-7-8-9-10-13-19-40-20-14-21-41-47(39,46-26-16-12-11-15-24(26)34)42-22-27-29-30(45-32(2,3)44-29)33(4,43-27)28-18-17-25-31(35)36-23-37-38(25)28/h11-12,15-18,23,27,29-30H,5-10,13-14,19-22H2,1-4H3,(H2,35,36,37)/t27-,29-,30-,33+,47?/m1/s1.

What are the key properties of [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate?

[(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate has a molecular weight of 695.19 g/mol, XLogP of 7.48, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,6aR)-4-(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-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate is sourced from PubChem (CID 167057386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).