[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C22H29N5O7 — CID 167257905

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 167257905) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
• PubChem CID: 167257905
• Molecular Formula: C22H29N5O7
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.21
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C
• InChI: InChI=1S/C22H29N5O7/c1-12(2)19(29)33-16-14(8-31-11-32-20(30)21(3,4)5)34-22(9-23,17(16)28)15-7-6-13-18(24)25-10-26-27(13)15/h6-7,10,12,14,16-17,28H,8,11H2,1-5H3,(H2,24,25,26)/t14-,16-,17-,22+/m1/s1
• InChIKey: BZDDUZZPXBPPTM-MRXJONPPSA-N
• XLogP: 0.92
• TPSA: 171.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 167257905) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CC(C)C(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The InChIKey is BZDDUZZPXBPPTM-MRXJONPPSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-12(2)19(29)33-16-14(8-31-11-32-20(30)21(3,4)5)34-22(9-23,17(16)28)15-7-6-13-18(24)25-10-26-27(13)15/h6-7,10,12,14,16-17,28H,8,11H2,1-5H3,(H2,24,25,26)/t14-,16-,17-,22+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 475.50 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167257905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).