cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C28H37N6O8P — CID 170219936

About cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170219936) has the molecular formula C28H37N6O8P and a molecular weight of 616.61 g/mol. Its IUPAC name is cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170219936
• Molecular Formula: C28H37N6O8P
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.24
• IUPAC Name: cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC1CCCCCC1)Oc1ccccc1)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C28H37N6O8P/c1-19(27(37)41-20-10-6-3-4-7-11-20)33-43(38,42-21-12-8-5-9-13-21)40-17-28(16-29,39-2)25(36)24(35)22-14-15-23-26(30)31-18-32-34(22)23/h5,8-9,12-15,18-20,24-25,35-36H,3-4,6-7,10-11,17H2,1-2H3,(H,33,38)(H2,30,31,32)/t19-,24-,25-,28+,43?/m0/s1
• InChIKey: MOCCDPJTJMURJK-RWXTXPOLSA-N
• XLogP: 3.06
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	3.06
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 cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 170219936) is cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC1CCCCCC1)Oc1ccccc1)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12.

What is the InChIKey of cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MOCCDPJTJMURJK-RWXTXPOLSA-N. The full InChI is InChI=1S/C28H37N6O8P/c1-19(27(37)41-20-10-6-3-4-7-11-20)33-43(38,42-21-12-8-5-9-13-21)40-17-28(16-29,39-2)25(36)24(35)22-14-15-23-26(30)31-18-32-34(22)23/h5,8-9,12-15,18-20,24-25,35-36H,3-4,6-7,10-11,17H2,1-2H3,(H,33,38)(H2,30,31,32)/t19-,24-,25-,28+,43?/m0/s1.

What are the key properties of cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 616.61 g/mol, XLogP of 3.06, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170219936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).