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

C35H50N5O10P — CID 166914065

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

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 166914065) has the molecular formula C35H50N5O10P and a molecular weight of 731.78 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166914065
• Molecular Formula: C35H50N5O10P
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.33
• IUPAC Name: [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CCC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C35H50N5O10P/c1-10-34(7,8)19-45-33(43)23(6)39-51(44,50-24-14-12-11-13-15-24)46-18-26-28(47-31(41)21(2)3)29(48-32(42)22(4)5)35(9,49-26)27-17-16-25-30(36)37-20-38-40(25)27/h11-17,20-23,26,28-29H,10,18-19H2,1-9H3,(H,39,44)(H2,36,37,38)/t23-,26+,28+,29+,35-,51?/m0/s1
• InChIKey: AIILJSWBPFCQEH-BZXYSVJMSA-N
• XLogP: 5.22
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 166914065) is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

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

The canonical SMILES for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCC(C)(C)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

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

The InChIKey is AIILJSWBPFCQEH-BZXYSVJMSA-N. The full InChI is InChI=1S/C35H50N5O10P/c1-10-34(7,8)19-45-33(43)23(6)39-51(44,50-24-14-12-11-13-15-24)46-18-26-28(47-31(41)21(2)3)29(48-32(42)22(4)5)35(9,49-26)27-17-16-25-30(36)37-20-38-40(25)27/h11-17,20-23,26,28-29H,10,18-19H2,1-9H3,(H,39,44)(H2,36,37,38)/t23-,26+,28+,29+,35-,51?/m0/s1.

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

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 731.78 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166914065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).