(4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol

C37H62N8O7Si2 — CID 167696953

About (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol

(4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol (PubChem CID 167696953) has the molecular formula C37H62N8O7Si2 and a molecular weight of 787.12 g/mol. Its IUPAC name is (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol.

Molecular Properties

• Compound Name: (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol
• PubChem CID: 167696953
• Molecular Formula: C37H62N8O7Si2
• Molecular Weight: 787.12 g/mol
• Exact Mass: 786.43
• IUPAC Name: (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol
• SMILES: CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)C(O[Si](C)(C)C(C)(C)C)[C@@H]1C.C[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)(c2ccc3c(N)ncnn23)O[C@@H]1CO
• InChI: InChI=1S/C19H32N4O3Si.C18H30N4O4Si/c1-8-14-12(2)16(26-27(6,7)18(3,4)5)19(24,25-14)15-10-9-13-17(20)21-11-22-23(13)15;1-11-13(9-23)25-18(24,15(11)26-27(5,6)17(2,3)4)14-8-7-12-16(19)20-10-21-22(12)14/h9-12,14,16,24H,8H2,1-7H3,(H2,20,21,22);7-8,10-11,13,15,23-24H,9H2,1-6H3,(H2,19,20,21)/t12-,14-,16?,19?;11-,13-,15?,18?/m11/s1
• InChIKey: XUHXSFZQUPRNSA-QGVXVKOESA-N
• XLogP: 5.17
• TPSA: 210.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.12
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol?

The IUPAC name of (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol (CID 167696953) is (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol.

What is the SMILES notation for (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol?

The canonical SMILES for (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol is CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)C(O[Si](C)(C)C(C)(C)C)[C@@H]1C.C[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)(c2ccc3c(N)ncnn23)O[C@@H]1CO.

What is the InChIKey of (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol?

The InChIKey is XUHXSFZQUPRNSA-QGVXVKOESA-N. The full InChI is InChI=1S/C19H32N4O3Si.C18H30N4O4Si/c1-8-14-12(2)16(26-27(6,7)18(3,4)5)19(24,25-14)15-10-9-13-17(20)21-11-22-23(13)15;1-11-13(9-23)25-18(24,15(11)26-27(5,6)17(2,3)4)14-8-7-12-16(19)20-10-21-22(12)14/h9-12,14,16,24H,8H2,1-7H3,(H2,20,21,22);7-8,10-11,13,15,23-24H,9H2,1-6H3,(H2,19,20,21)/t12-,14-,16?,19?;11-,13-,15?,18?/m11/s1.

What are the key properties of (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol?

(4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol has a molecular weight of 787.12 g/mol, XLogP of 5.17, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol is sourced from PubChem (CID 167696953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).