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

C33H49N6O13P — CID 177305070

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

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 177305070) has the molecular formula C33H49N6O13P and a molecular weight of 768.76 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-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]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)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 177305070
• Molecular Formula: C33H49N6O13P
• Molecular Weight: 768.76 g/mol
• Exact Mass: 768.31
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)OCO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)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
• InChI: InChI=1S/C33H49N6O13P/c1-18(2)48-27(40)20(5)38-53(44,47-17-45-30(43)49-19(3)4)46-14-22-24(50-28(41)31(6,7)8)25(51-29(42)32(9,10)11)33(15-34,52-22)23-13-12-21-26(35)36-16-37-39(21)23/h12-13,16,18-20,22,24-25H,14,17H2,1-11H3,(H,38,44)(H2,35,36,37)/t20-,22+,24+,25+,33-,53+/m0/s1
• InChIKey: UZFIXAALKCEAKP-AJOGWEEVSA-N
• XLogP: 3.94
• TPSA: 251.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	3.94
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-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]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)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate (CID 177305070) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]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)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]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)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)OC(=O)OCO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)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.

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-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is UZFIXAALKCEAKP-AJOGWEEVSA-N. The full InChI is InChI=1S/C33H49N6O13P/c1-18(2)48-27(40)20(5)38-53(44,47-17-45-30(43)49-19(3)4)46-14-22-24(50-28(41)31(6,7)8)25(51-29(42)32(9,10)11)33(15-34,52-22)23-13-12-21-26(35)36-16-37-39(21)23/h12-13,16,18-20,22,24-25H,14,17H2,1-11H3,(H,38,44)(H2,35,36,37)/t20-,22+,24+,25+,33-,53+/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-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 768.76 g/mol, XLogP of 3.94, 14 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-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177305070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).