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

C35H49N6O10P — CID 166740794

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

[(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 166740794) has the molecular formula C35H49N6O10P and a molecular weight of 744.78 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166740794
• Molecular Formula: C35H49N6O10P
• Molecular Weight: 744.78 g/mol
• Exact Mass: 744.32
• IUPAC Name: [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-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)OC2CCC(N)CC2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C35H49N6O10P/c1-20(2)32(42)48-29-28(26-16-17-27-31(37)38-19-39-41(26)27)50-35(6,30(29)49-33(43)21(3)4)18-46-52(45,51-25-10-8-7-9-11-25)40-22(5)34(44)47-24-14-12-23(36)13-15-24/h7-11,16-17,19-24,28-30H,12-15,18,36H2,1-6H3,(H,40,45)(H2,37,38,39)/t22-,23?,24?,28-,29-,30-,35+,52?/m0/s1
• InChIKey: IOWZZIRLIPSDRR-DRYNWYSESA-N
• XLogP: 4.27
• TPSA: 217.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
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)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 166740794) is [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

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

The canonical SMILES for [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-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)OC2CCC(N)CC2)Oc2ccccc2)[C@H]1OC(=O)C(C)C.

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

The InChIKey is IOWZZIRLIPSDRR-DRYNWYSESA-N. The full InChI is InChI=1S/C35H49N6O10P/c1-20(2)32(42)48-29-28(26-16-17-27-31(37)38-19-39-41(26)27)50-35(6,30(29)49-33(43)21(3)4)18-46-52(45,51-25-10-8-7-9-11-25)40-22(5)34(44)47-24-14-12-23(36)13-15-24/h7-11,16-17,19-24,28-30H,12-15,18,36H2,1-6H3,(H,40,45)(H2,37,38,39)/t22-,23?,24?,28-,29-,30-,35+,52?/m0/s1.

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

[(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 744.78 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-5-[[[[(2S)-1-(4-aminocyclohexyl)oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166740794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).