2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate

C25H32N5O8P — CID 170218305

About 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate

2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate (PubChem CID 170218305) has the molecular formula C25H32N5O8P and a molecular weight of 561.53 g/mol. Its IUPAC name is 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate
• PubChem CID: 170218305
• Molecular Formula: C25H32N5O8P
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate
• SMILES: CC1(C(=O)OCCNP(=O)(OC[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)Oc2ccccc2)CC1
• InChI: InChI=1S/C25H32N5O8P/c1-24(10-11-24)23(33)35-13-12-29-39(34,38-16-6-4-3-5-7-16)36-14-25(2)21(32)19(31)20(37-25)17-8-9-18-22(26)27-15-28-30(17)18/h3-9,15,19-21,31-32H,10-14H2,1-2H3,(H,29,34)(H2,26,27,28)/t19-,20-,21-,25+,39?/m0/s1
• InChIKey: MQVHNPFHUBYYRM-BNSIOBEUSA-N
• XLogP: 2.00
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate?

The IUPAC name of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate (CID 170218305) is 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate.

What is the SMILES notation for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate?

The canonical SMILES for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCCNP(=O)(OC[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)Oc2ccccc2)CC1.

What is the InChIKey of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate?

The InChIKey is MQVHNPFHUBYYRM-BNSIOBEUSA-N. The full InChI is InChI=1S/C25H32N5O8P/c1-24(10-11-24)23(33)35-13-12-29-39(34,38-16-6-4-3-5-7-16)36-14-25(2)21(32)19(31)20(37-25)17-8-9-18-22(26)27-15-28-30(17)18/h3-9,15,19-21,31-32H,10-14H2,1-2H3,(H,29,34)(H2,26,27,28)/t19-,20-,21-,25+,39?/m0/s1.

What are the key properties of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate?

2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate has a molecular weight of 561.53 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 170218305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).