hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

C35H51N6O8P — CID 166914203

About hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166914203) has the molecular formula C35H51N6O8P and a molecular weight of 714.80 g/mol. Its IUPAC name is hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166914203
• Molecular Formula: C35H51N6O8P
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.35
• IUPAC Name: hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H51N6O8P/c1-9-10-11-12-19-44-32(42)23(2)40-50(43,49-25-15-13-24(14-16-25)33(3,4)5)45-20-27-29-30(48-34(6,7)47-29)35(46-27,21-37-8)28-18-17-26-31(36)38-22-39-41(26)28/h13-18,21-23,27,29-30H,9-12,19-20H2,1-8H3,(H,40,43)(H2,36,38,39)/b37-21+/t23-,27+,29+,30+,35-,50?/m0/s1
• InChIKey: VROKTNYBQLHGMZ-OAFYKOBWSA-N
• XLogP: 5.73
• TPSA: 170.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	5.73
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 166914203) is hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is VROKTNYBQLHGMZ-OAFYKOBWSA-N. The full InChI is InChI=1S/C35H51N6O8P/c1-9-10-11-12-19-44-32(42)23(2)40-50(43,49-25-15-13-24(14-16-25)33(3,4)5)45-20-27-29-30(48-34(6,7)47-29)35(46-27,21-37-8)28-18-17-26-31(36)38-22-39-41(26)28/h13-18,21-23,27,29-30H,9-12,19-20H2,1-8H3,(H,40,43)(H2,36,38,39)/b37-21+/t23-,27+,29+,30+,35-,50?/m0/s1.

What are the key properties of hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 714.80 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).