[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate

C33H43N6O9P — CID 167342653

About [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate (PubChem CID 167342653) has the molecular formula C33H43N6O9P and a molecular weight of 698.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
• PubChem CID: 167342653
• Molecular Formula: C33H43N6O9P
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.28
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccc(C(C)(C)C)cc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C33H43N6O9P/c1-19(2)30(41)46-28-27(40)25(47-33(28,17-34)26-15-14-24-29(35)36-18-37-39(24)26)16-44-49(43,38-20(3)31(42)45-22-8-7-9-22)48-23-12-10-21(11-13-23)32(4,5)6/h10-15,18-20,22,25,27-28,40H,7-9,16H2,1-6H3,(H,38,43)(H2,35,36,37)/t20-,25+,27+,28+,33-,49?/m0/s1
• InChIKey: ATLPRRBNNLPNPQ-HOTWMCGZSA-N
• XLogP: 3.93
• TPSA: 209.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate (CID 167342653) is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccc(C(C)(C)C)cc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

The InChIKey is ATLPRRBNNLPNPQ-HOTWMCGZSA-N. The full InChI is InChI=1S/C33H43N6O9P/c1-19(2)30(41)46-28-27(40)25(47-33(28,17-34)26-15-14-24-29(35)36-18-37-39(24)26)16-44-49(43,38-20(3)31(42)45-22-8-7-9-22)48-23-12-10-21(11-13-23)32(4,5)6/h10-15,18-20,22,25,27-28,40H,7-9,16H2,1-6H3,(H,38,43)(H2,35,36,37)/t20-,25+,27+,28+,33-,49?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate has a molecular weight of 698.71 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167342653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).