[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate

C34H46N5O11P — CID 174117419

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 174117419) has the molecular formula C34H46N5O11P and a molecular weight of 731.74 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 174117419
• Molecular Formula: C34H46N5O11P
• Molecular Weight: 731.74 g/mol
• Exact Mass: 731.29
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C34H46N5O11P/c1-20(2)31(40)47-28-27(25-12-13-26-30(35)36-19-37-39(25)26)49-34(6,29(28)48-32(41)21(3)4)18-45-51(43,50-24-10-8-7-9-11-24)38-22(5)33(42)46-23-14-16-44-17-15-23/h7-13,19-23,27-29H,14-18H2,1-6H3,(H,38,43)(H2,35,36,37)/t22-,27-,28-,29-,34+,51?/m0/s1
• InChIKey: FISRXMLNSHUQGS-RSIKIVKUSA-N
• XLogP: 4.18
• TPSA: 201.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (CID 174117419) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C)(COP(=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2ccccc2)[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

The InChIKey is FISRXMLNSHUQGS-RSIKIVKUSA-N. The full InChI is InChI=1S/C34H46N5O11P/c1-20(2)31(40)47-28-27(25-12-13-26-30(35)36-19-37-39(25)26)49-34(6,29(28)48-32(41)21(3)4)18-45-51(43,50-24-10-8-7-9-11-24)38-22(5)33(42)46-23-14-16-44-17-15-23/h7-13,19-23,27-29H,14-18H2,1-6H3,(H,38,43)(H2,35,36,37)/t22-,27-,28-,29-,34+,51?/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 731.74 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-(oxan-4-yloxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 174117419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).