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

C40H52N5O11P — CID 170234509

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

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 170234509) has the molecular formula C40H52N5O11P and a molecular weight of 809.85 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 170234509
• Molecular Formula: C40H52N5O11P
• Molecular Weight: 809.85 g/mol
• Exact Mass: 809.34
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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)OCC(C)(C)OCc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C40H52N5O11P/c1-25(2)36(46)53-33-32(30-19-20-31-35(41)42-24-43-45(30)31)55-40(8,34(33)54-37(47)26(3)4)23-52-57(49,56-29-17-13-10-14-18-29)44-27(5)38(48)50-22-39(6,7)51-21-28-15-11-9-12-16-28/h9-20,24-27,32-34H,21-23H2,1-8H3,(H,44,49)(H2,41,42,43)/t27-,32-,33-,34-,40+,57?/m0/s1
• InChIKey: KWNCPXPVDABIKY-DNXOTOOMSA-N
• XLogP: 6.00
• TPSA: 201.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.85
LogP ≤ 5	6.00
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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 170234509) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)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)OCC(C)(C)OCc2ccccc2)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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is KWNCPXPVDABIKY-DNXOTOOMSA-N. The full InChI is InChI=1S/C40H52N5O11P/c1-25(2)36(46)53-33-32(30-19-20-31-35(41)42-24-43-45(30)31)55-40(8,34(33)54-37(47)26(3)4)23-52-57(49,56-29-17-13-10-14-18-29)44-27(5)38(48)50-22-39(6,7)51-21-28-15-11-9-12-16-28/h9-20,24-27,32-34H,21-23H2,1-8H3,(H,44,49)(H2,41,42,43)/t27-,32-,33-,34-,40+,57?/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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 809.85 g/mol, XLogP of 6.00, 18 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-5-[[[[(2S)-1-(2-methyl-2-phenylmethoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 170234509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).