[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate

C20H23N5O7 — CID 170527030

About [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate (PubChem CID 170527030) has the molecular formula C20H23N5O7 and a molecular weight of 445.43 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate
• PubChem CID: 170527030
• Molecular Formula: C20H23N5O7
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.16
• IUPAC Name: [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate
• SMILES: [C-]#[N+][C@]1(COC(=O)O[C@H]2CCOC2)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C20H23N5O7/c1-19(2)30-15-14(12-4-5-13-17(21)23-10-24-25(12)13)31-20(22-3,16(15)32-19)9-28-18(26)29-11-6-7-27-8-11/h4-5,10-11,14-16H,6-9H2,1-2H3,(H2,21,23,24)/t11-,14-,15-,16-,20+/m0/s1
• InChIKey: LMAZCNFXLYQVIZ-SGRUUWOSSA-N
• XLogP: 1.46
• TPSA: 133.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate?

The IUPAC name of [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate (CID 170527030) is [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate.

What is the SMILES notation for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate?

The canonical SMILES for [(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate is [C-]#[N+][C@]1(COC(=O)O[C@H]2CCOC2)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)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate?

The InChIKey is LMAZCNFXLYQVIZ-SGRUUWOSSA-N. The full InChI is InChI=1S/C20H23N5O7/c1-19(2)30-15-14(12-4-5-13-17(21)23-10-24-25(12)13)31-20(22-3,16(15)32-19)9-28-18(26)29-11-6-7-27-8-11/h4-5,10-11,14-16H,6-9H2,1-2H3,(H2,21,23,24)/t11-,14-,15-,16-,20+/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-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate?

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate has a molecular weight of 445.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate is sourced from PubChem (CID 170527030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).