(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

C33H33FN4O5 — CID 155075081

About (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 155075081) has the molecular formula C33H33FN4O5 and a molecular weight of 584.65 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
• PubChem CID: 155075081
• Molecular Formula: C33H33FN4O5
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.24
• IUPAC Name: (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
• SMILES: Nc1ncnn2c(C3(O)O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12
• InChI: InChI=1S/C33H33FN4O5/c34-21-32(22-40-18-24-10-4-1-5-11-24)29(41-19-25-12-6-2-7-13-25)30(42-20-26-14-8-3-9-15-26)33(39,43-32)28-17-16-27-31(35)36-23-37-38(27)28/h1-17,23,29-30,39H,18-22H2,(H2,35,36,37)/t29-,30+,32+,33?/m0/s1
• InChIKey: QZOSYGJDBIXWSE-KCUYHFSPSA-N
• XLogP: 4.58
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The IUPAC name of (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol (CID 155075081) is (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol.

What is the SMILES notation for (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The canonical SMILES for (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is Nc1ncnn2c(C3(O)O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12.

What is the InChIKey of (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

The InChIKey is QZOSYGJDBIXWSE-KCUYHFSPSA-N. The full InChI is InChI=1S/C33H33FN4O5/c34-21-32(22-40-18-24-10-4-1-5-11-24)29(41-19-25-12-6-2-7-13-25)30(42-20-26-14-8-3-9-15-26)33(39,43-32)28-17-16-27-31(35)36-23-37-38(27)28/h1-17,23,29-30,39H,18-22H2,(H2,35,36,37)/t29-,30+,32+,33?/m0/s1.

What are the key properties of (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol?

(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 584.65 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 155075081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).