[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate

C38H59N6O13P — CID 177305187

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 177305187) has the molecular formula C38H59N6O13P and a molecular weight of 838.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate
• PubChem CID: 177305187
• Molecular Formula: C38H59N6O13P
• Molecular Weight: 838.89 g/mol
• Exact Mass: 838.39
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)COC(=O)[C@H](C)N[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)(C)CC)[C@@H]1OC(=O)C(C)(C)CC
• InChI: InChI=1S/C38H59N6O13P/c1-13-35(7,8)20-50-31(45)24(6)43-58(49,53-22-51-34(48)54-23(4)5)52-18-26-28(55-32(46)36(9,10)14-2)29(56-33(47)37(11,12)15-3)38(19-39,57-26)27-17-16-25-30(40)41-21-42-44(25)27/h16-17,21,23-24,26,28-29H,13-15,18,20,22H2,1-12H3,(H,43,49)(H2,40,41,42)/t24-,26+,28+,29+,38-,58+/m0/s1
• InChIKey: CSTOPCVEYBEMOW-CNCJMIGZSA-N
• XLogP: 5.74
• TPSA: 251.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate (CID 177305187) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)COC(=O)[C@H](C)N[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)(C)CC)[C@@H]1OC(=O)C(C)(C)CC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate?

The InChIKey is CSTOPCVEYBEMOW-CNCJMIGZSA-N. The full InChI is InChI=1S/C38H59N6O13P/c1-13-35(7,8)20-50-31(45)24(6)43-58(49,53-22-51-34(48)54-23(4)5)52-18-26-28(55-32(46)36(9,10)14-2)29(56-33(47)37(11,12)15-3)38(19-39,57-26)27-17-16-25-30(40)41-21-42-44(25)27/h16-17,21,23-24,26,28-29H,13-15,18,20,22H2,1-12H3,(H,43,49)(H2,40,41,42)/t24-,26+,28+,29+,38-,58+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 838.89 g/mol, XLogP of 5.74, 20 rotatable bonds, 2 hydrogen bond donors, and 18 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)-5-cyano-4-(2,2-dimethylbutanoyloxy)-2-[[[[(2S)-1-(2,2-dimethylbutoxy)-1-oxopropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 177305187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).