(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate

C37H65N6O7P — CID 167477946

About (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate

(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate (PubChem CID 167477946) has the molecular formula C37H65N6O7P and a molecular weight of 736.94 g/mol. Its IUPAC name is (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate
• PubChem CID: 167477946
• Molecular Formula: C37H65N6O7P
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.47
• IUPAC Name: (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate
• SMILES: C/C=C(\N)CO.CCCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
• InChI: InChI=1S/C33H56N5O6P.C4H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-41-24-18-25-42-45(39,40)43-27-33(26-34)22-21-31(44-33)29-19-20-30-32(35)36-28-37-38(29)30;1-2-4(5)3-6/h19-20,28,31H,2-18,21-25,27H2,1H3,(H,39,40)(H2,35,36,37);2,6H,3,5H2,1H3/b;4-2-
• InChIKey: MSPDPKGTYDEDQU-PMKJMFRLSA-N
• XLogP: 8.07
• TPSA: 200.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
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 (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate?

The IUPAC name of (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate (CID 167477946) is (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate.

What is the SMILES notation for (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate?

The canonical SMILES for (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate is C/C=C(\N)CO.CCCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.

What is the InChIKey of (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate?

The InChIKey is MSPDPKGTYDEDQU-PMKJMFRLSA-N. The full InChI is InChI=1S/C33H56N5O6P.C4H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-41-24-18-25-42-45(39,40)43-27-33(26-34)22-21-31(44-33)29-19-20-30-32(35)36-28-37-38(29)30;1-2-4(5)3-6/h19-20,28,31H,2-18,21-25,27H2,1H3,(H,39,40)(H2,35,36,37);2,6H,3,5H2,1H3/b;4-2-.

What are the key properties of (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate?

(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate has a molecular weight of 736.94 g/mol, XLogP of 8.07, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 167477946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).