2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate

C31H41N6O8P — CID 167342693

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate (PubChem CID 167342693) has the molecular formula C31H41N6O8P and a molecular weight of 656.68 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
• PubChem CID: 167342693
• Molecular Formula: C31H41N6O8P
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.27
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1cccc2c1CCCC2
• InChI: InChI=1S/C31H41N6O8P/c1-4-20(5-2)15-42-30(40)19(3)36-46(41,45-24-12-8-10-21-9-6-7-11-22(21)24)43-16-25-27(38)28(39)31(17-32,44-25)26-14-13-23-29(33)34-18-35-37(23)26/h8,10,12-14,18-20,25,27-28,38-39H,4-7,9,11,15-16H2,1-3H3,(H,36,41)(H2,33,34,35)/t19-,25+,27+,28+,31-,46-/m0/s1
• InChIKey: INLATJPLWSCEFA-IGDCAUELSA-N
• XLogP: 3.19
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	3.19
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 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate (CID 167342693) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1cccc2c1CCCC2.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate?

The InChIKey is INLATJPLWSCEFA-IGDCAUELSA-N. The full InChI is InChI=1S/C31H41N6O8P/c1-4-20(5-2)15-42-30(40)19(3)36-46(41,45-24-12-8-10-21-9-6-7-11-22(21)24)43-16-25-27(38)28(39)31(17-32,44-25)26-14-13-23-29(33)34-18-35-37(23)26/h8,10,12-14,18-20,25,27-28,38-39H,4-7,9,11,15-16H2,1-3H3,(H,36,41)(H2,33,34,35)/t19-,25+,27+,28+,31-,46-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate has a molecular weight of 656.68 g/mol, XLogP of 3.19, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167342693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).