ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C24H31N6O8P — CID 166684664

About ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 166684664) has the molecular formula C24H31N6O8P and a molecular weight of 562.52 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 166684664
• Molecular Formula: C24H31N6O8P
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2CC=C3C(N)=NC=NN32)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H31N6O8P/c1-4-35-22(33)23(2,3)29-39(34,38-15-8-6-5-7-9-15)36-12-17-19(31)20(32)24(13-25,37-17)18-11-10-16-21(26)27-14-28-30(16)18/h5-10,14,17-20,31-32H,4,11-12H2,1-3H3,(H,29,34)(H2,26,27,28)/t17-,18?,19-,20-,24+,39?/m1/s1
• InChIKey: UUCWNZPHBFFPHW-ZLTPDLPKSA-N
• XLogP: 0.78
• TPSA: 201.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	0.78
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 ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 166684664) is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2CC=C3C(N)=NC=NN32)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is UUCWNZPHBFFPHW-ZLTPDLPKSA-N. The full InChI is InChI=1S/C24H31N6O8P/c1-4-35-22(33)23(2,3)29-39(34,38-15-8-6-5-7-9-15)36-12-17-19(31)20(32)24(13-25,37-17)18-11-10-16-21(26)27-14-28-30(16)18/h5-10,14,17-20,31-32H,4,11-12H2,1-3H3,(H,29,34)(H2,26,27,28)/t17-,18?,19-,20-,24+,39?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 562.52 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 166684664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).