cyclohexyl (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

C27H35N6O8P — CID 166740711

About cyclohexyl (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

cyclohexyl (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 166740711) has the molecular formula C27H35N6O8P and a molecular weight of 602.59 g/mol. Its IUPAC name is cyclohexyl (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: cyclohexyl (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: 166740711
• Molecular Formula: C27H35N6O8P
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.23
• IUPAC Name: cyclohexyl (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)OC1CCCCC1)Oc1ccccc1)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C27H35N6O8P/c1-18(26(36)40-19-9-5-3-6-10-19)32-42(37,41-20-11-7-4-8-12-20)39-16-27(15-28,38-2)24(35)23(34)21-13-14-22-25(29)30-17-31-33(21)22/h4,7-8,11-14,17-19,23-24,34-35H,3,5-6,9-10,16H2,1-2H3,(H,32,37)(H2,29,30,31)/t18-,23-,24-,27+,42?/m0/s1
• InChIKey: LWQFZVKZPAXSOI-WTNCSCMISA-N
• XLogP: 2.67
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	2.67
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,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 cyclohexyl (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 166740711) is cyclohexyl (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 cyclohexyl (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 cyclohexyl (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)OC1CCCCC1)Oc1ccccc1)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12.

What is the InChIKey of cyclohexyl (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 LWQFZVKZPAXSOI-WTNCSCMISA-N. The full InChI is InChI=1S/C27H35N6O8P/c1-18(26(36)40-19-9-5-3-6-10-19)32-42(37,41-20-11-7-4-8-12-20)39-16-27(15-28,38-2)24(35)23(34)21-13-14-22-25(29)30-17-31-33(21)22/h4,7-8,11-14,17-19,23-24,34-35H,3,5-6,9-10,16H2,1-2H3,(H,32,37)(H2,29,30,31)/t18-,23-,24-,27+,42?/m0/s1.

What are the key properties of cyclohexyl (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?

cyclohexyl (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 602.59 g/mol, XLogP of 2.67, 13 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,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 166740711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).