2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C30H46N7O9P — CID 166023249

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 166023249) has the molecular formula C30H46N7O9P and a molecular weight of 679.71 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 166023249
• Molecular Formula: C30H46N7O9P
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.31
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H46N7O9P/c1-5-20(6-2)14-43-28(40)18(3)35-47(42,36-19(4)29(41)45-21-10-8-7-9-11-21)44-16-30(15-31)26(39)24(38)25(46-30)22-12-13-23-27(32)33-17-34-37(22)23/h12-13,17-21,24-26,38-39H,5-11,14,16H2,1-4H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,24-,25-,26-,30+,47?/m0/s1
• InChIKey: SFHNEIQGCYRAEL-VIHNELPYSA-N
• XLogP: 2.30
• TPSA: 232.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
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 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 166023249) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is SFHNEIQGCYRAEL-VIHNELPYSA-N. The full InChI is InChI=1S/C30H46N7O9P/c1-5-20(6-2)14-43-28(40)18(3)35-47(42,36-19(4)29(41)45-21-10-8-7-9-11-21)44-16-30(15-31)26(39)24(38)25(46-30)22-12-13-23-27(32)33-17-34-37(22)23/h12-13,17-21,24-26,38-39H,5-11,14,16H2,1-4H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,24-,25-,26-,30+,47?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 679.71 g/mol, XLogP of 2.30, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 166023249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).