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

C35H47FN5O10P — CID 156835863

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 156835863) has the molecular formula C35H47FN5O10P and a molecular weight of 747.76 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 156835863
• Molecular Formula: C35H47FN5O10P
• Molecular Weight: 747.76 g/mol
• Exact Mass: 747.30
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C35H47FN5O10P/c1-21(2)32(42)48-29-28(26-16-17-27-31(37)38-20-39-41(26)27)50-35(18-36,30(29)49-33(43)22(3)4)19-46-52(45,51-25-14-10-7-11-15-25)40-23(5)34(44)47-24-12-8-6-9-13-24/h7,10-11,14-17,20-24,28-30H,6,8-9,12-13,18-19H2,1-5H3,(H,40,45)(H2,37,38,39)/t23-,28-,29-,30-,35+,52?/m0/s1
• InChIKey: CHZPJYCRWYQCTG-JMBXGHGOSA-N
• XLogP: 5.28
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.76
LogP ≤ 5	5.28
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 [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 156835863) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is CHZPJYCRWYQCTG-JMBXGHGOSA-N. The full InChI is InChI=1S/C35H47FN5O10P/c1-21(2)32(42)48-29-28(26-16-17-27-31(37)38-20-39-41(26)27)50-35(18-36,30(29)49-33(43)22(3)4)19-46-52(45,51-25-14-10-7-11-15-25)40-23(5)34(44)47-24-12-8-6-9-13-24/h7,10-11,14-17,20-24,28-30H,6,8-9,12-13,18-19H2,1-5H3,(H,40,45)(H2,37,38,39)/t23-,28-,29-,30-,35+,52?/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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 747.76 g/mol, XLogP of 5.28, 15 rotatable bonds, 2 hydrogen bond donors, and 14 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-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 156835863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).