ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate

C25H31N6O8P — CID 170219824

About ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate (PubChem CID 170219824) has the molecular formula C25H31N6O8P and a molecular weight of 574.53 g/mol. Its IUPAC name is ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• PubChem CID: 170219824
• Molecular Formula: C25H31N6O8P
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.19
• IUPAC Name: ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN1P(=O)(OCC(C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1
• InChI: InChI=1S/C25H31N6O8P/c1-3-37-24(34)20-10-7-13-30(20)40(35,39-17-8-5-4-6-9-17)38-15-25(14-26,36-2)22(33)21(32)18-11-12-19-23(27)28-16-29-31(18)19/h4-6,8-9,11-12,16,20-22,32-33H,3,7,10,13,15H2,1-2H3,(H2,27,28,29)/t20-,21-,22-,25?,40?/m0/s1
• InChIKey: PWNFMIDUUCGVHF-LLSIGIATSA-N
• XLogP: 1.85
• TPSA: 194.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
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 ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate (CID 170219824) is ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1P(=O)(OCC(C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The InChIKey is PWNFMIDUUCGVHF-LLSIGIATSA-N. The full InChI is InChI=1S/C25H31N6O8P/c1-3-37-24(34)20-10-7-13-30(20)40(35,39-17-8-5-4-6-9-17)38-15-25(14-26,36-2)22(33)21(32)18-11-12-19-23(27)28-16-29-31(18)19/h4-6,8-9,11-12,16,20-22,32-33H,3,7,10,13,15H2,1-2H3,(H2,27,28,29)/t20-,21-,22-,25?,40?/m0/s1.

What are the key properties of ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 574.53 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170219824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).