cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H39N6O9P — CID 167685573

About cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167685573) has the molecular formula C31H39N6O9P and a molecular weight of 670.66 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167685573
• Molecular Formula: C31H39N6O9P
• Molecular Weight: 670.66 g/mol
• Exact Mass: 670.25
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)C(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C31H39N6O9P/c1-19(2)29(40)35-28-24-15-14-23(37(24)34-18-33-28)26-25(38)27(39)31(16-32,45-26)17-43-47(42,46-22-12-8-5-9-13-22)36-20(3)30(41)44-21-10-6-4-7-11-21/h5,8-9,12-15,18-21,25-27,38-39H,4,6-7,10-11,17H2,1-3H3,(H,36,42)(H,33,34,35,40)/t20-,25-,26-,27-,31+,47?/m0/s1
• InChIKey: QPLCFEVFILJJEJ-BKSMQTMNSA-N
• XLogP: 3.44
• TPSA: 206.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167685573) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)C(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QPLCFEVFILJJEJ-BKSMQTMNSA-N. The full InChI is InChI=1S/C31H39N6O9P/c1-19(2)29(40)35-28-24-15-14-23(37(24)34-18-33-28)26-25(38)27(39)31(16-32,45-26)17-43-47(42,46-22-12-8-5-9-13-22)36-20(3)30(41)44-21-10-6-4-7-11-21/h5,8-9,12-15,18-21,25-27,38-39H,4,6-7,10-11,17H2,1-3H3,(H,36,42)(H,33,34,35,40)/t20-,25-,26-,27-,31+,47?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 670.66 g/mol, XLogP of 3.44, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167685573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).