[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C36H49N6O10P — CID 167342667

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 167342667) has the molecular formula C36H49N6O10P and a molecular weight of 756.79 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)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 167342667
• Molecular Formula: C36H49N6O10P
• Molecular Weight: 756.79 g/mol
• Exact Mass: 756.32
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H49N6O10P/c1-10-17-47-34(45)23(6)41-53(46,52-25-13-11-24(12-14-25)35(7,8)9)48-18-27-29(49-32(43)21(2)3)30(50-33(44)22(4)5)36(19-37,51-27)28-16-15-26-31(38)39-20-40-42(26)28/h11-16,20-23,27,29-30H,10,17-18H2,1-9H3,(H,41,46)(H2,38,39,40)/t23-,27+,29+,30+,36-,53?/m0/s1
• InChIKey: SXVLYYQKZARBNW-VCCKWOQOSA-N
• XLogP: 5.00
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 167342667) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

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)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)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)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is SXVLYYQKZARBNW-VCCKWOQOSA-N. The full InChI is InChI=1S/C36H49N6O10P/c1-10-17-47-34(45)23(6)41-53(46,52-25-13-11-24(12-14-25)35(7,8)9)48-18-27-29(49-32(43)21(2)3)30(50-33(44)22(4)5)36(19-37,51-27)28-16-15-26-31(38)39-20-40-42(26)28/h11-16,20-23,27,29-30H,10,17-18H2,1-9H3,(H,41,46)(H2,38,39,40)/t23-,27+,29+,30+,36-,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)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 756.79 g/mol, XLogP of 5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 15 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)-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).