[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

C37H50N5O12P — CID 177305181

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 177305181) has the molecular formula C37H50N5O12P and a molecular weight of 787.80 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 177305181
• Molecular Formula: C37H50N5O12P
• Molecular Weight: 787.80 g/mol
• Exact Mass: 787.32
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)OCO[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H50N5O12P/c1-22(2)50-33(45)47-21-49-55(46,54-24-14-12-23(13-15-24)34(3,4)5)48-18-26-28(51-31(43)35(6,7)8)29(52-32(44)36(9,10)11)37(19-38,53-26)27-17-16-25-30(39)40-20-41-42(25)27/h12-17,20,22,26,28-29H,18,21H2,1-11H3,(H2,39,40,41)/t26-,28-,29-,37+,55-/m1/s1
• InChIKey: SUNBLRWJKHKIQJ-NOYAQCADSA-N
• XLogP: 6.38
• TPSA: 222.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (CID 177305181) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)OC(=O)OCO[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is SUNBLRWJKHKIQJ-NOYAQCADSA-N. The full InChI is InChI=1S/C37H50N5O12P/c1-22(2)50-33(45)47-21-49-55(46,54-24-14-12-23(13-15-24)34(3,4)5)48-18-26-28(51-31(43)35(6,7)8)29(52-32(44)36(9,10)11)37(19-38,53-26)27-17-16-25-30(39)40-20-41-42(25)27/h12-17,20,22,26,28-29H,18,21H2,1-11H3,(H2,39,40,41)/t26-,28-,29-,37+,55-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 787.80 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177305181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).