[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C27H30N4O7 — CID 170258321

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170258321) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170258321
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: Cc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OCOC(=O)C(C)(C)C)[C@H]3O)ccc12
• InChI: InChI=1S/C27H30N4O7/c1-17-19-10-11-21(31(19)30-15-29-17)27(14-28)24(33)23(36-16-37-25(34)26(2,3)4)20(38-27)13-35-22(32)12-18-8-6-5-7-9-18/h5-11,15,20,23-24,33H,12-13,16H2,1-4H3/t20-,23-,24-,27+/m1/s1
• InChIKey: PVWRQTIKZDUPGC-PKDYZCKRSA-N
• XLogP: 2.23
• TPSA: 145.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 170258321) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is Cc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OCOC(=O)C(C)(C)C)[C@H]3O)ccc12.

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

The InChIKey is PVWRQTIKZDUPGC-PKDYZCKRSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-17-19-10-11-21(31(19)30-15-29-17)27(14-28)24(33)23(36-16-37-25(34)26(2,3)4)20(38-27)13-35-22(32)12-18-8-6-5-7-9-18/h5-11,15,20,23-24,33H,12-13,16H2,1-4H3/t20-,23-,24-,27+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 522.56 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170258321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).